********>Master Bugfix File - Amber 9 Bug fixes 1 to 46 Programs: AMBER 9 Description: This is the master bugfix file for Amber 9. It contains all of the bugfixes released to date in a single patch script. Usage: Save this file in your $AMBERHOME directory and then apply this patch file to your amber 9 distribution as follows: cd $AMBERHOME patch -p0 -N -r patch_rejects Bugfix 1: Author: Dave Case Date: 04/21/2006 Programs: ptraj Description: ptraj.c has a executable statement before declarations inside a block. This is not correct, but most compilers allow it. Fix: apply the following patch to amber9/src/ptraj/ptraj.c ------------------------------------------------------------------------------ *** src/ptraj/ptraj.c 3 Apr 2006 23:35:48 -0000 9.0 --- src/ptraj/ptraj.c 21 Apr 2006 15:08:09 -0000 *************** *** 4033,4044 **** * Do recursive calls as necessary for outputing LES trajectories */ if ( outInfo->les_action != LES_NONE && outInfo->les_status == LES_READY ) { - outInfo->les_status = LES_DONE; int natomCL = lesSize( atoms ); double* xrep = safe_malloc( sizeof( double ) * natomCL ); double* yrep = safe_malloc( sizeof( double ) * natomCL ); double* zrep = safe_malloc( sizeof( double ) * natomCL ); if ( outInfo->les_action == LES_SPLIT ) { int icopy=0; --- 4033,4045 ---- * Do recursive calls as necessary for outputing LES trajectories */ if ( outInfo->les_action != LES_NONE && outInfo->les_status == LES_READY ) { int natomCL = lesSize( atoms ); double* xrep = safe_malloc( sizeof( double ) * natomCL ); double* yrep = safe_malloc( sizeof( double ) * natomCL ); double* zrep = safe_malloc( sizeof( double ) * natomCL ); + + outInfo->les_status = LES_DONE; if ( outInfo->les_action == LES_SPLIT ) { int icopy=0; ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 2: Author: Ray Luo Date: 05/2/2006 Programs: pbsa, sander Description: sa_driver.f has a statement causing a negative number to be taken square root. This is not correct, but many compilers allow it. Fix: apply the following patch to amber9/src/pbsa/sa_driver.f, and to amber9/src/sander/sa_driver.f ------------------------------------------------------------------------------ *** src/pbsa/sa_driver.f Mon Apr 3 23:35:48 2006 --- src/pbsa/sa_driver.f Tue May 2 12:05:09 2006 *************** *** 991,997 **** dyij = acrd(2,jatm) - yi dzij = acrd(3,jatm) - zi d2 = dxij**2 + dyij**2 + dzij**2 ! if ( d2 >= (ri + rj)**2 ) cycle ! setting up indexes ... --- 991,997 ---- dyij = acrd(2,jatm) - yi dzij = acrd(3,jatm) - zi d2 = dxij**2 + dyij**2 + dzij**2 ! if ( d2 >= (ri + rj)**2 .or. d2 <= (ri - rj)**2 ) cycle ! setting up indexes ... *** src/sander/sa_driver.f Mon Apr 3 23:35:48 2006 --- src/sander/sa_driver.f Tue May 2 12:05:09 2006 *************** *** 991,997 **** dyij = acrd(2,jatm) - yi dzij = acrd(3,jatm) - zi d2 = dxij**2 + dyij**2 + dzij**2 ! if ( d2 >= (ri + rj)**2 ) cycle ! setting up indexes ... --- 991,997 ---- dyij = acrd(2,jatm) - yi dzij = acrd(3,jatm) - zi d2 = dxij**2 + dyij**2 + dzij**2 ! if ( d2 >= (ri + rj)**2 .or. d2 <= (ri - rj)**2 ) cycle ! setting up indexes ... ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 3: Author: Mengjuei Hsieh and Dave Case Date: 05/7/2006 Programs: LEaP Description: The configure script creates an XLIBS variable with a space that should not be there. Fix: apply the following patch to amber9/src/configure ------------------------------------------------------------------------------ *** src/configure 3 Apr 2006 23:34:24 -0000 9.0 --- src/configure 8 May 2006 00:06:38 -0000 *************** *** 203,209 **** use_lmod=LMOD_UNAVAILABLE fi xhome='/usr/X11R6' ! xlibs="-L $xhome/lib" machine=`uname -m` if [ "$machine" = "em64t" ] || [ "$machine" = "x86_64" ] || [ "$x86_64" = "yes" ]; then --- 203,209 ---- use_lmod=LMOD_UNAVAILABLE fi xhome='/usr/X11R6' ! xlibs="-L$xhome/lib" machine=`uname -m` if [ "$machine" = "em64t" ] || [ "$machine" = "x86_64" ] || [ "$x86_64" = "yes" ]; then *************** *** 710,717 **** fflags="-tp p7 -O1" foptflags="-tp p7 -Mscalarsse -Mvect=sse -Mflushz -fast -O3" - xlibs="-L $xhome/lib" - moduledir='-module $(EMPTY)' if [ $static = "yes" ]; then static_flag='-Bstatic' --- 710,715 ---- *************** *** 867,873 **** loadptraj="$load" xhome='/usr/lib32' ! xlibs="-L $xhome" ;; ####################### HP ############################ --- 865,871 ---- loadptraj="$load" xhome='/usr/lib32' ! xlibs="-L$xhome" ;; ####################### HP ############################ ------------------------------------------------------------------------------ Temporary workarounds: Manually edit config.h to remove the extra space. ********>Bugfix 4: Author: Junmei Wang (bug reported by Eric Pettersen) Date: 05/9/2006 Programs: Antechamber Description: The ring analysis routine can try to malloc 0 bytes, which can cause problems on some systems. Fix: apply the following patch to amber9/src/antechamber/ring.c ------------------------------------------------------------------------------ diff -c -r9.0 ring.c *** src/antechamber/ring.c 3 Apr 2006 23:34:26 -0000 9.0 --- src/antechamber/ring.c 9 May 2006 17:20:25 -0000 *************** *** 66,71 **** --- 66,72 ---- int tmpint; int index; + if( ringnum == 0 ) return; ringbak = (RING *) malloc(sizeof(RING) * ringnum ); if (ringbak == NULL) { fprintf(stderr, "memory allocation error for *ringbak\n"); ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 5: Author: Yong Duan Date: 06/02/2006 Programs: Anything using the ff03 force field Description: There is a bad line in frcmod.ff03 in Amber 9. Any prmtop files created using this will have to be re-made. Fix: apply the following patch to amber9/dat/leap/parm/frcmod.ff03 ------------------------------------------------------------------------------ diff -c -r9.0 frcmod.ff03 *** dat/leap/parm/frcmod.ff03 4 Apr 2006 01:05:51 -0000 9.0 --- dat/leap/parm/frcmod.ff03 2 Jun 2006 16:29:21 -0000 *************** *** 17,27 **** C -N -CT-C 1 0.2259 0.00 -3. C -N -CT-C 1 0.3451 180.00 -2. C -N -CT-C 1 1.0159 0.00 1. - CT-CT-N -C 1 0.0000 180.0 -4. - CT-CT-C -N 1 0.0560 0.00 -3. CT-CT-C -N 1 0.0000 0.0 -4. CT-CT-C -N 1 0.0657 180.00 -2. CT-CT-C -N 1 0.7784 180.00 1. C -N -CT-CT 1 0.2270 180.00 -3. C -N -CT-CT 1 0.8836 180.00 -2. C -N -CT-CT 1 0.3537 180.00 1. --- 17,27 ---- C -N -CT-C 1 0.2259 0.00 -3. C -N -CT-C 1 0.3451 180.00 -2. C -N -CT-C 1 1.0159 0.00 1. CT-CT-C -N 1 0.0000 0.0 -4. + CT-CT-C -N 1 0.0560 0.00 -3. CT-CT-C -N 1 0.0657 180.00 -2. CT-CT-C -N 1 0.7784 180.00 1. + C -N -CT-CT 1 0.0000 000.00 -4. C -N -CT-CT 1 0.2270 180.00 -3. C -N -CT-CT 1 0.8836 180.00 -2. C -N -CT-CT 1 0.3537 180.00 1. ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 6: Author: Istvan Kolosváry Date: 06/19/2006 Programs: lmod Description: The "make clean" command will remove some object files that should not be removed. Fix: apply the following patch to amber9/src/lmod/lmod/Makefile and to amber9/src/lmod/xmin/Makefile ------------------------------------------------------------------------------ *** src/lmod/lmod/Makefile 3 Apr 2006 23:35:29 -0000 9.0 --- src/lmod/lmod/Makefile 19 Jun 2006 06:38:50 -0000 *************** *** 16,20 **** $(CC) -c $(CFLAGS) $(CPPFLAGS) -O0 -o $@ $< clean: ! -/bin/rm -f *.o _*.f --- 16,20 ---- $(CC) -c $(CFLAGS) $(CPPFLAGS) -O0 -o $@ $< clean: ! -/bin/rm -f ieee.o _*.f *** src/lmod/xmin/Makefile 3 Apr 2006 23:35:29 -0000 9.0 --- src/lmod/xmin/Makefile 19 Jun 2006 06:38:50 -0000 *************** *** 16,20 **** $(CC) -c $(CFLAGS) $(CPPFLAGS) -O0 -o $@ $< clean: ! -/bin/rm -f *.o _*.f --- 16,20 ---- $(CC) -c $(CFLAGS) $(CPPFLAGS) -O0 -o $@ $< clean: ! -/bin/rm -f ieee.o _*.f ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 7: Author: Kateryna Miroshnychenko Date: 07/10/2006 Programs: ambmask Description: There is a bad conversion from input charges to internal charge units. Fix: apply the following patch to amber9/src/sander/ambmask.f ------------------------------------------------------------------------------ *** src/sander/ambmask.f 2006-04-04 02:35:54.000000000 +0300 --- src/sander/ambmask.f 2006-07-10 16:15:48.000000000 +0300 *************** *** 262,268 **** type = 'CHARGE' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (chg(i), i=1,natom) ! chg(1:i) = chg(1:i)*INV_AMBER_ELECTROSTATIC if( iok.eq.-1 ) then ! this is an old-style prmtop file ! old style prmtop has to be read sequentially, even though --- 262,268 ---- type = 'CHARGE' call nxtsec(nf, 6, 0,fmtin, type, fmt, iok) read(nf,fmt) (chg(i), i=1,natom) ! chg(1:natom) = chg(1:natom)*INV_AMBER_ELECTROSTATIC if( iok.eq.-1 ) then ! this is an old-style prmtop file ! old style prmtop has to be read sequentially, even though ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 8: Author: Bob Duke Date: 08/01/06 Programs: pmemd Description: The iwrap=1 option does not work correctly. Fix: apply the following patch to amber9/src/pmemd/src/pbc.fpp ------------------------------------------------------------------------------ *** src/pmemd/src/pbc.fpp 2006-04-03 19:35:48.000000000 -0400 --- src/pmemd/src/pbc.fpp 2006-08-02 11:07:19.000000000 -0400 *************** *** 769,774 **** --- 769,775 ---- crd(3, j) * recip(3, 3) end do + #if 0 f1 = f1/molsiz(i) f2 = f2/molsiz(i) f3 = f3/molsiz(i) *************** *** 784,789 **** --- 785,799 ---- g3 = f3 if (f3 .lt. 0.d0) g3 = f3 + 1.d0 if (f3 .ge. 1.d0) g3 = f3 - 1.d0 + #else + f1 = f1/molsiz(i) - 0.5d0 + f2 = f2/molsiz(i) - 0.5d0 + f3 = f3/molsiz(i) - 0.5d0 + + g1 = f1 - anint(f1) + g2 = f2 - anint(f2) + g3 = f3 - anint(f3) + #endif if (f1 .ne. g1 .or. f2 .ne. g2 .or. f3 .ne. g3) then tran(1) = (g1 - f1) * ucell(1, 1) + (g2 - f2) * ucell(1, 2) + & ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 9: Author: Dave Case, based on a report by Jan Fredin Date: 08/10/06 Programs: sander, pbsa Description: There is some IPS code in the pbsa routines that should never be executed. But if it is, a divide by zero error can occur. The patch removes the offending code. Fix: apply the following patch to amber9/src/sander/pb_direct.f *and* to amber9/src/pbsa/pb_direct.f ------------------------------------------------------------------------------ *** src/sander/pb_direct.f 3 Apr 2006 23:35:55 -0000 9.0 --- src/sander/pb_direct.f 11 Aug 2006 06:04:14 -0000 *************** *** 490,499 **** implicit none - ! Common variables - !WXW sgld and ips head file - # include "sgld.h" - ! Passed variables integer natom, iprshrt(*), iar1pb(6,0:natom) --- 490,495 ---- *************** *** 510,521 **** _REAL_ dx, dy, dz, d2inv, r6 _REAL_ df2, f2, f1, df, fw1, fw2, fw3 - !WXW - _REAL_ uips,uips2,uips6,twou,twou2,twou6,twou12,rinv - _REAL_ pipse,dpipse,eipse,dipse,PVC,PVCU,DVCU,PVA,PVAU,DVAU - !WXW - - ! initialization eel = ZERO; enb = ZERO --- 506,511 ---- *************** *** 528,536 **** jfirst1 = iar1pb(1, i) + 1; jlast1 = iar1pb(2, i) jfirst2 = iar1pb(2, i) + 1; jlast2 = iar1pb(4, i) - !WXW Get IPS NB count - IF(TEIPS.OR.TVIPS)NNBIPS=NNBIPS+(jlast2-jfirst1+1)*2 - ! loop over direct coulombic pairs do jp = jfirst1, jlast1 --- 518,523 ---- *************** *** 539,582 **** d2inv = ONE/(dx**2+dy**2+dz**2) df2 = cn3pb(jp)*sqrt(d2inv) eel = eel+df2 - !WXW IPS for electrostatic - IF(TEIPS)THEN - uips=1.0d0/rips/rinv - uips2=uips*uips - twou2=2.0d0-uips2 - twou=sqrt(twou2) - pipse=bipse0+uips2*(bipse1+uips2*(bipse2+uips2*bipse3)) - dpipse=2.0d0*bipse1+uips2*(4.0d0*bipse2+6.0d0*uips2*bipse3) - dipse=df2*uips*(dpipse+pipse/twou2)/twou*uips2 - eipse=df2*uips*(pipse/twou-pipsec) - eel=eel+eipse - df2=df2-dipse - ENDIF - !WXW r6 = d2inv**3 f2 = cn2pb(jp)*r6 f1 = cn1pb(jp)*(r6*r6) enb = enb + (f2-f1) df = (df2+SIX*((f2-f1)-f1))*d2inv - !WXW IPS for L-J - IF(TVIPS)THEN - ! L-J r6 term - UIPS2=1.0D0/(D2INV*RIPS2) - UIPS6=UIPS2*UIPS2*UIPS2 - TWOU2=2.0D0-UIPS2 - TWOU6=TWOU2*TWOU2*TWOU2 - TWOU12=TWOU6*TWOU6 - PVC=BIPSVC0+UIPS2*(BIPSVC1+UIPS2*(BIPSVC2+UIPS2*BIPSVC3)) - PVCU=2.0D0*BIPSVC1+UIPS2*(4.0D0*BIPSVC2+6.0D0*BIPSVC3*UIPS2) - DVCU=(PVCU+6.0D0*PVC/TWOU2)/TWOU6 - ! L-J r12 term - PVA=BIPSVA0+UIPS2*(BIPSVA1+UIPS2*(BIPSVA2+UIPS2*BIPSVA3)) - PVAU=2.0D0*BIPSVA1+UIPS2*(4.0D0*BIPSVA2+6.0D0*BIPSVA3*UIPS2) - DVAU=(PVAU+12.0D0*PVA/TWOU2)/TWOU12 - enb=enb-(f1*(PVA/TWOU12-PIPSVAC)*UIPS6-f2*(PVC/TWOU6-PIPSVCC))*UIPS6 - df=df-(f1*DVAU*uips6-f2*DVCU)*uips6/RIPS2 - ENDIF - !WXW fw1 = dx*df; fw2 = dy*df; fw3 = dz*df dumx = dumx + fw1 dumy = dumy + fw2 --- 526,536 ---- *************** *** 597,621 **** f1 = cn1pb(jp)*(r6*r6) enb = enb + (f2-f1) df = SIX*((f2-f1)-f1)*d2inv - !WXW IPS for L-J - IF(TVIPS)THEN - ! L-J r6 term - UIPS2=1.0D0/(D2INV*RIPS2) - UIPS6=UIPS2*UIPS2*UIPS2 - TWOU2=2.0D0-UIPS2 - TWOU6=TWOU2*TWOU2*TWOU2 - TWOU12=TWOU6*TWOU6 - PVC=BIPSVC0+UIPS2*(BIPSVC1+UIPS2*(BIPSVC2+UIPS2*BIPSVC3)) - PVCU=2.0D0*BIPSVC1+UIPS2*(4.0D0*BIPSVC2+6.0D0*BIPSVC3*UIPS2) - DVCU=(PVCU+6.0D0*PVC/TWOU2)/TWOU6 - ! L-J r12 term - PVA=BIPSVA0+UIPS2*(BIPSVA1+UIPS2*(BIPSVA2+UIPS2*BIPSVA3)) - PVAU=2.0D0*BIPSVA1+UIPS2*(4.0D0*BIPSVA2+6.0D0*BIPSVA3*UIPS2) - DVAU=(PVAU+12.0D0*PVA/TWOU2)/TWOU12 - enb=enb-(f1*(PVA/TWOU12-PIPSVAC)*UIPS6-f2*(PVC/TWOU6-PIPSVCC))*UIPS6 - df=df-(f1*DVAU*uips6-f2*DVCU)*uips6/RIPS2 - ENDIF - !WXW fw1 = dx*df; fw2 = dy*df; fw3 = dz*df dumx = dumx + fw1 dumy = dumy + fw2 --- 551,556 ---- *** src/pbsa/pb_direct.f 3 Apr 2006 23:35:55 -0000 9.0 --- src/pbsa/pb_direct.f 11 Aug 2006 06:04:14 -0000 *************** *** 490,499 **** implicit none - ! Common variables - !WXW sgld and ips head file - # include "sgld.h" - ! Passed variables integer natom, iprshrt(*), iar1pb(6,0:natom) --- 490,495 ---- *************** *** 510,521 **** _REAL_ dx, dy, dz, d2inv, r6 _REAL_ df2, f2, f1, df, fw1, fw2, fw3 - !WXW - _REAL_ uips,uips2,uips6,twou,twou2,twou6,twou12,rinv - _REAL_ pipse,dpipse,eipse,dipse,PVC,PVCU,DVCU,PVA,PVAU,DVAU - !WXW - - ! initialization eel = ZERO; enb = ZERO --- 506,511 ---- *************** *** 528,536 **** jfirst1 = iar1pb(1, i) + 1; jlast1 = iar1pb(2, i) jfirst2 = iar1pb(2, i) + 1; jlast2 = iar1pb(4, i) - !WXW Get IPS NB count - IF(TEIPS.OR.TVIPS)NNBIPS=NNBIPS+(jlast2-jfirst1+1)*2 - ! loop over direct coulombic pairs do jp = jfirst1, jlast1 --- 518,523 ---- *************** *** 539,582 **** d2inv = ONE/(dx**2+dy**2+dz**2) df2 = cn3pb(jp)*sqrt(d2inv) eel = eel+df2 - !WXW IPS for electrostatic - IF(TEIPS)THEN - uips=1.0d0/rips/rinv - uips2=uips*uips - twou2=2.0d0-uips2 - twou=sqrt(twou2) - pipse=bipse0+uips2*(bipse1+uips2*(bipse2+uips2*bipse3)) - dpipse=2.0d0*bipse1+uips2*(4.0d0*bipse2+6.0d0*uips2*bipse3) - dipse=df2*uips*(dpipse+pipse/twou2)/twou*uips2 - eipse=df2*uips*(pipse/twou-pipsec) - eel=eel+eipse - df2=df2-dipse - ENDIF - !WXW r6 = d2inv**3 f2 = cn2pb(jp)*r6 f1 = cn1pb(jp)*(r6*r6) enb = enb + (f2-f1) df = (df2+SIX*((f2-f1)-f1))*d2inv - !WXW IPS for L-J - IF(TVIPS)THEN - ! L-J r6 term - UIPS2=1.0D0/(D2INV*RIPS2) - UIPS6=UIPS2*UIPS2*UIPS2 - TWOU2=2.0D0-UIPS2 - TWOU6=TWOU2*TWOU2*TWOU2 - TWOU12=TWOU6*TWOU6 - PVC=BIPSVC0+UIPS2*(BIPSVC1+UIPS2*(BIPSVC2+UIPS2*BIPSVC3)) - PVCU=2.0D0*BIPSVC1+UIPS2*(4.0D0*BIPSVC2+6.0D0*BIPSVC3*UIPS2) - DVCU=(PVCU+6.0D0*PVC/TWOU2)/TWOU6 - ! L-J r12 term - PVA=BIPSVA0+UIPS2*(BIPSVA1+UIPS2*(BIPSVA2+UIPS2*BIPSVA3)) - PVAU=2.0D0*BIPSVA1+UIPS2*(4.0D0*BIPSVA2+6.0D0*BIPSVA3*UIPS2) - DVAU=(PVAU+12.0D0*PVA/TWOU2)/TWOU12 - enb=enb-(f1*(PVA/TWOU12-PIPSVAC)*UIPS6-f2*(PVC/TWOU6-PIPSVCC))*UIPS6 - df=df-(f1*DVAU*uips6-f2*DVCU)*uips6/RIPS2 - ENDIF - !WXW fw1 = dx*df; fw2 = dy*df; fw3 = dz*df dumx = dumx + fw1 dumy = dumy + fw2 --- 526,536 ---- *************** *** 597,621 **** f1 = cn1pb(jp)*(r6*r6) enb = enb + (f2-f1) df = SIX*((f2-f1)-f1)*d2inv - !WXW IPS for L-J - IF(TVIPS)THEN - ! L-J r6 term - UIPS2=1.0D0/(D2INV*RIPS2) - UIPS6=UIPS2*UIPS2*UIPS2 - TWOU2=2.0D0-UIPS2 - TWOU6=TWOU2*TWOU2*TWOU2 - TWOU12=TWOU6*TWOU6 - PVC=BIPSVC0+UIPS2*(BIPSVC1+UIPS2*(BIPSVC2+UIPS2*BIPSVC3)) - PVCU=2.0D0*BIPSVC1+UIPS2*(4.0D0*BIPSVC2+6.0D0*BIPSVC3*UIPS2) - DVCU=(PVCU+6.0D0*PVC/TWOU2)/TWOU6 - ! L-J r12 term - PVA=BIPSVA0+UIPS2*(BIPSVA1+UIPS2*(BIPSVA2+UIPS2*BIPSVA3)) - PVAU=2.0D0*BIPSVA1+UIPS2*(4.0D0*BIPSVA2+6.0D0*BIPSVA3*UIPS2) - DVAU=(PVAU+12.0D0*PVA/TWOU2)/TWOU12 - enb=enb-(f1*(PVA/TWOU12-PIPSVAC)*UIPS6-f2*(PVC/TWOU6-PIPSVCC))*UIPS6 - df=df-(f1*DVAU*uips6-f2*DVCU)*uips6/RIPS2 - ENDIF - !WXW fw1 = dx*df; fw2 = dy*df; fw3 = dz*df dumx = dumx + fw1 dumy = dumy + fw2 --- 551,556 ---- ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 10: Author: Dave Case, reported by Kazuo Ohta Date: 08/14/06 Programs: top2mol2 Description: The main() routine of this program does not include an explicit "return 0;" statement at the end. This is perfectly legal C code, but it seems that in some circumstances (MacOS/gcc4 has been reported) it generates an error. Fix: apply the following patch to amber9/src/antechamber/top2mol2.c ------------------------------------------------------------------------------ *** src/antechamber/top2mol2.c 3 Apr 2006 23:34:26 -0000 9.0 --- src/antechamber/top2mol2.c 14 Aug 2006 17:20:20 -0000 *************** *** 818,822 **** --- 818,823 ---- } write(); fclose(fpout); + return 0; } ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 11: Author: Dave Case, reported by Jan Fredin Date: 08/17/06 Programs: sander Description: The minimization initialization in sander can attept a divide by zero. No use is made of the returned value, so this is generally innocuous, but it can cause problems if a fatal exception is raised as a result. Fix: apply the following patch to amber9/src/sander/runmin.f ------------------------------------------------------------------------------ *** src/sander/runmin.f 3 Apr 2006 23:35:55 -0000 9.0 --- src/sander/runmin.f 17 Aug 2006 22:36:33 -0000 *************** *** 128,133 **** --- 128,134 ---- fold = 0.0d0 dxst = dx0 linmin = 0 + gmin = 1.d0 if (iscale > 0) n = n + iscale ! ----- PARTITION THE WORKING ARRAY ----- ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 12: Author: Scott Brozell Date: 08/17/06 Programs: Antechamber Description: Files of type prepi or prepc with a length greater than 139 lines cause antechamber programs to fail. The -o output file contains garbage. The standard output usually contains: Info: the atom number exceeds the MAXATOM, reallocate memory automatically Unrecognized atomic name , exit Fix: apply the following patch to amber9/src/antechamber/prep.c *and* to amber9/src/antechamber/parmchk.c ------------------------------------------------------------------------------ *** src/antechamber/prep.c 3 Apr 2006 23:34:26 -0000 9.0 --- src/antechamber/prep.c 18 Aug 2006 05:02:19 -0000 *************** *** 38,48 **** if (fgets(line, 150, fpin) == NULL) break; i++; - if (i > (*cinfo).maxatom + 11) { - printf - ("\nInfo: the atom number exceeds the MAXATOM, reallocate memory automatically"); - overflow_flag = 1; - } if (i == 5) { sscanf(line, "%s", tmpchar); (*minfo).resname[0] = tmpchar[0]; --- 38,43 ---- *************** *** 61,70 **** if (strlen(line) == 1 && readindex == 3) readindex = 4; if (readindex == 1) { sscanf(line, "%d%s%s%s%d%d%d%lf%lf%lf%lf", &tmpint1, tmpchar1, tmpchar2, tmpchar3, &tmpint2, &tmpint3, &tmpint4, ! &tmpfloat1, &tmpfloat2, &tmpfloat3, &atm[i - 8].charge); ! number++; if (i == 8) { atm[0].x = 0.0; atm[0].y = 0.0; --- 56,74 ---- if (strlen(line) == 1 && readindex == 3) readindex = 4; if (readindex == 1) { + number++; + if (number - 3 > (*cinfo).maxatom ) { + printf("\nInfo: the atom number exceeds the MAXATOM," + " reallocate memory automatically"); + overflow_flag = 1; + } + double tmpcharge; sscanf(line, "%d%s%s%s%d%d%d%lf%lf%lf%lf", &tmpint1, tmpchar1, tmpchar2, tmpchar3, &tmpint2, &tmpint3, &tmpint4, ! &tmpfloat1, &tmpfloat2, &tmpfloat3, &tmpcharge); ! if (overflow_flag == 0) { ! atm[i - 8].charge = tmpcharge; ! } if (i == 8) { atm[0].x = 0.0; atm[0].y = 0.0; *************** *** 165,175 **** if (fgets(line, 150, fpin) == NULL) break; i++; - if (i > (*cinfo).maxatom + 11) { - printf - ("\nInfo: the atom number exceeds the MAXATOM, reallocate memory automatically"); - overflow_flag = 1; - } if (i == 5) { sscanf(line, "%s", tmpchar); (*minfo).resname[0] = tmpchar[0]; --- 169,174 ---- *************** *** 189,194 **** --- 188,198 ---- readindex = 4; if (readindex == 1) { number++; + if (number - 3 > (*cinfo).maxatom) { + printf("\nInfo: the atom number exceeds the MAXATOM," + " reallocate memory automatically"); + overflow_flag = 1; + } if (overflow_flag == 0) { sscanf(line, "%d%s%s%s%lf%lf%lf%lf", &tmpint1, tmpchar1, tmpchar2, tmpchar3, &tmpfloat1, &tmpfloat2, *** src/antechamber/parmchk.c 3 Apr 2006 23:34:26 -0000 9.0 --- src/antechamber/parmchk.c 18 Aug 2006 05:17:59 -0000 *************** *** 3773,3780 **** rmol2(ifilename, &atomnum, atom, &bondnum, bond_array, &cinfo, &minfo, 1); if (overflow_flag) { ! cinfo.maxatom = atomnum + 10; ! cinfo.maxbond = bondnum + 10; free(atom); free(bond_array); atom = (ATOM *) malloc(sizeof(ATOM) * cinfo.maxatom); --- 3773,3782 ---- rmol2(ifilename, &atomnum, atom, &bondnum, bond_array, &cinfo, &minfo, 1); if (overflow_flag) { ! cinfo.maxatom = (atomnum > cinfo.maxatom) ? atomnum : cinfo.maxatom; ! cinfo.maxbond = (bondnum > cinfo.maxbond) ? bondnum : cinfo.maxbond; ! cinfo.maxatom += 10; /* add some fudge */ ! cinfo.maxbond += 10; /* add some fudge */ free(atom); free(bond_array); atom = (ATOM *) malloc(sizeof(ATOM) * cinfo.maxatom); ------------------------------------------------------------------------------ Temporary workarounds: use antechamber programs from Amber 8. ********>Bugfix 13: Author: Junmei Wang, reported by Kazua Ohta Date: 08/18/06 Programs: Antechamber Description: The memory allocations for ind_valence and ind_bondnum with malloc have problems. The size should be atomnum not bondnum. This bug may cause problems for molecules that have a greater number of atoms than number of bonds. Fix: apply the following patch to amber9/src/antechamber/bondtype.C ------------------------------------------------------------------------------ *** src/antechamber/bondtype.C 3 Apr 2006 23:34:26 -0000 9.0 --- src/antechamber/bondtype.C 18 Aug 2006 21:38:57 -0000 *************** *** 1278,1289 **** fprintf(stderr, "memory allocation error for *con_num\n"); exit(0); } ! ind_bondnum = (int *) malloc(sizeof(int) * bondnum); if (ind_bondnum == NULL) { fprintf(stderr, "memory allocation error for *ind_bondnum\n"); exit(0); } ! ind_valence = (int *) malloc(sizeof(int) * bondnum); if (ind_valence == NULL) { fprintf(stderr, "memory allocation error for *ind_valence\n"); exit(0); --- 1278,1289 ---- fprintf(stderr, "memory allocation error for *con_num\n"); exit(0); } ! ind_bondnum = (int *) malloc(sizeof(int) * atomnum); if (ind_bondnum == NULL) { fprintf(stderr, "memory allocation error for *ind_bondnum\n"); exit(0); } ! ind_valence = (int *) malloc(sizeof(int) * atomnum); if (ind_valence == NULL) { fprintf(stderr, "memory allocation error for *ind_valence\n"); exit(0); ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 14: Author: Scott Brozell, reported by Myunggi Yi Date: 08/24/06 Programs: Antechamber Description: This is a correction to bugfix 12. prep.c when patched by bugfix 12 has a declaration after executable statements inside a block. This is not correct, but most compilers allow it. Fix: apply the following patch to amber9/src/antechamber/prep.c ------------------------------------------------------------------------------ *** src/antechamber/prep.c 18 Aug 2006 05:02:19 -0000 --- src/antechamber/prep.c 24 Aug 2006 21:36:35 -0700 *************** *** 56,68 **** if (strlen(line) == 1 && readindex == 3) readindex = 4; if (readindex == 1) { number++; if (number - 3 > (*cinfo).maxatom ) { printf("\nInfo: the atom number exceeds the MAXATOM," " reallocate memory automatically"); overflow_flag = 1; } - double tmpcharge; sscanf(line, "%d%s%s%s%d%d%d%lf%lf%lf%lf", &tmpint1, tmpchar1, tmpchar2, tmpchar3, &tmpint2, &tmpint3, &tmpint4, &tmpfloat1, &tmpfloat2, &tmpfloat3, &tmpcharge); --- 56,68 ---- if (strlen(line) == 1 && readindex == 3) readindex = 4; if (readindex == 1) { + double tmpcharge; number++; if (number - 3 > (*cinfo).maxatom ) { printf("\nInfo: the atom number exceeds the MAXATOM," " reallocate memory automatically"); overflow_flag = 1; } sscanf(line, "%d%s%s%s%d%d%d%lf%lf%lf%lf", &tmpint1, tmpchar1, tmpchar2, tmpchar3, &tmpint2, &tmpint3, &tmpint4, &tmpfloat1, &tmpfloat2, &tmpfloat3, &tmpcharge); ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 15 Author: Scott Brozell, reported by Myunggi Yi Date: 08/24/2006 Programs: ptraj Description: actions.h has a trailing comma inside an enum declaration. This is nonstandard, but most compilers allow it. Fix: apply the following patch to src/ptraj/actions.h ------------------------------------------------------------------------------ *** src/ptraj/actions.h 3 Apr 2006 23:35:48 -0000 9.0 --- src/ptraj/actions.h 25 Aug 2006 05:06:50 -0000 *************** *** 206,212 **** typedef enum _transformContactsType { CONTACTS_NULL = 0, CONTACTS_FIRST, ! CONTACTS_REFERENCE, } transformContactsType; typedef struct _transformContactsInfo { --- 206,212 ---- typedef enum _transformContactsType { CONTACTS_NULL = 0, CONTACTS_FIRST, ! CONTACTS_REFERENCE } transformContactsType; typedef struct _transformContactsInfo { ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 16 Author: Dave Case Date: 08/25/2006 Programs: sander Description: the lmod.f file in sander won't compile with gfortran, because the length of a parameter string is not considered constant. Here we just hard-code the required lengths. Better solutions will be pursued for the next release Fix: apply the following patch to src/sander/lmod.f ------------------------------------------------------------------------------ *** src/sander/lmod.f 3 Apr 2006 23:35:55 -0000 9.0 --- src/sander/lmod.f 18 Aug 2006 17:39:09 -0000 9.1 *************** *** 179,185 **** integer, parameter :: MVPM_CENTRAL_CODE = 2 character(len=*), parameter :: MVPM_FORWARD = 'forward' integer, parameter :: MVPM_FORWARD_CODE = 1 ! character(len=len(MVPM_FORWARD)) :: matrix_vector_product_method=MVPM_FORWARD integer :: mvpm_code = MVPM_FORWARD_CODE namelist /lmod/ matrix_vector_product_method --- 179,186 ---- integer, parameter :: MVPM_CENTRAL_CODE = 2 character(len=*), parameter :: MVPM_FORWARD = 'forward' integer, parameter :: MVPM_FORWARD_CODE = 1 ! !character(len=len(MVPM_FORWARD))::matrix_vector_product_method=MVPM_FORWARD ! character(len=7) :: matrix_vector_product_method=MVPM_FORWARD ! gfortran hack integer :: mvpm_code = MVPM_FORWARD_CODE namelist /lmod/ matrix_vector_product_method *************** *** 191,198 **** integer, parameter :: MC_METHOD_TOTAL_QUENCH_CODE = 2 character(len=*), parameter :: MC_METHOD_QUICK_QUENCH = 'Quick_Quench' integer, parameter :: MC_METHOD_QUICK_QUENCH_CODE = 3 ! character(len=len(MC_METHOD_QUICK_QUENCH)) :: Monte_Carlo_method & ! = MC_METHOD_METROPOLIS integer :: Monte_Carlo_method_code = MC_METHOD_METROPOLIS_CODE namelist /lmod/ Monte_Carlo_method --- 192,200 ---- integer, parameter :: MC_METHOD_TOTAL_QUENCH_CODE = 2 character(len=*), parameter :: MC_METHOD_QUICK_QUENCH = 'Quick_Quench' integer, parameter :: MC_METHOD_QUICK_QUENCH_CODE = 3 ! !character(len=len(MC_METHOD_QUICK_QUENCH)) :: Monte_Carlo_method & ! ! = MC_METHOD_METROPOLIS ! character(len=12) :: Monte_Carlo_method = MC_METHOD_METROPOLIS integer :: Monte_Carlo_method_code = MC_METHOD_METROPOLIS_CODE namelist /lmod/ Monte_Carlo_method *************** *** 254,260 **** integer, parameter :: XMIN_METHOD_PRCG_CODE = 1 character(len=*), parameter :: XMIN_METHOD_TNCG = 'TNCG' integer, parameter :: XMIN_METHOD_TNCG_CODE = 3 ! character(len=len(XMIN_METHOD_LBFGS)) :: xmin_method = XMIN_METHOD_LBFGS integer :: xmin_method_code = XMIN_METHOD_LBFGS_CODE namelist /lmod/ xmin_method --- 256,263 ---- integer, parameter :: XMIN_METHOD_PRCG_CODE = 1 character(len=*), parameter :: XMIN_METHOD_TNCG = 'TNCG' integer, parameter :: XMIN_METHOD_TNCG_CODE = 3 ! !character(len=len(XMIN_METHOD_LBFGS)) :: xmin_method = XMIN_METHOD_LBFGS ! character(len=5) :: xmin_method = XMIN_METHOD_LBFGS integer :: xmin_method_code = XMIN_METHOD_LBFGS_CODE namelist /lmod/ xmin_method ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 17 Author: Istvan Kolossvary, applied by Dave Case Date: 08/25/2006 Programs: build procedure Description: We are still trying to get the "clean" target in src/lmod to do the right thing in all circumstances. This is an update to bugfix.6 Fix: apply the following patches to src/lmod/lmod/Makefile, and to src/lmod/xmin/Makefile ------------------------------------------------------------------------------ For amber9/src/lmod/lmod/Makefile: *** src/lmod/lmod/Makefile 3 Apr 2006 23:35:29 -0000 9.0 --- src/lmod/lmod/Makefile 25 Aug 2006 16:54:17 -0000 *************** *** 16,20 **** $(CC) -c $(CFLAGS) $(CPPFLAGS) -O0 -o $@ $< clean: ! -/bin/rm -f ieee.o _*.f --- 16,20 ---- $(CC) -c $(CFLAGS) $(CPPFLAGS) -O0 -o $@ $< clean: ! -/bin/rm -f ieee.o lmod.o _*.f For amber9/src/lmod/xmin/Makefile: *** src/lmod/xmin/Makefile 3 Apr 2006 23:35:29 -0000 9.0 --- src/lmod/xmin/Makefile 25 Aug 2006 16:54:17 -0000 *************** *** 16,20 **** $(CC) -c $(CFLAGS) $(CPPFLAGS) -O0 -o $@ $< clean: ! -/bin/rm -f ieee.o _*.f --- 16,20 ---- $(CC) -c $(CFLAGS) $(CPPFLAGS) -O0 -o $@ $< clean: ! -/bin/rm -f ieee.o xmin.o _*.f ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 18 Author: Ross Walker Date: 09/29/2006 Programs: sander Description: QMMM Calculations in which adjust_q>0 and qmcharge>0 can print an incorrect value for the QM+MM total charge after correction. This is simply an error in the informational message and does not affect the calculation results. Internally the code is applying the correction properly it is just the message that is wrong and could potentially lead to confusion. This bugfix corrects the code so that the message is consistent with what the code is actually doing. Fix: apply the following patch to src/sander/qm_zero_charges.f ------------------------------------------------------------------------------ *** src/sander/qm_zero_charges.f 2006-09-28 16:48:14.000000000 -0700 --- src/sander/qm_zero_charges.f 2006-09-28 16:48:44.000000000 -0700 *************** *** 147,153 **** charge(closest_id) = charge(closest_id) + correction end do if (master) then ! final_q_sum = qmcharge do i = 1, natom if ((.not. atom_mask(i)) .and. (.not. mm_link_mask(i))) final_q_sum = final_q_sum + charge(i) end do --- 147,153 ---- charge(closest_id) = charge(closest_id) + correction end do if (master) then ! final_q_sum = qmcharge * AMBER_ELECTROSTATIC do i = 1, natom if ((.not. atom_mask(i)) .and. (.not. mm_link_mask(i))) final_q_sum = final_q_sum + charge(i) end do *************** *** 167,173 **** correction = q_correction / dble(natom-nquant_nlink) !Should never divide by zero here as code !returns above if nquant==natom. - i.e. pure QM run. ! final_q_sum = zero do i = 1, natom !Go through each atom adding correction to it's charge if it !is not a QM or MM Link atom. --- 167,173 ---- correction = q_correction / dble(natom-nquant_nlink) !Should never divide by zero here as code !returns above if nquant==natom. - i.e. pure QM run. ! final_q_sum = qmcharge * AMBER_ELECTROSTATIC do i = 1, natom !Go through each atom adding correction to it's charge if it !is not a QM or MM Link atom. ------------------------------------------------------------------------------ Temporary workarounds: Just ignore the message and assume the code is doing things correctly. ********>Bugfix 19 Author: Dave Case Date: 09/30/2006 Programs: LEaP Description: The code for reading PDB files requires there to be a space after the letters "TER" in order for such cards to be recoginized as separator cards. This patch removes that restriction, although it is arguably a part of the PDB specification. This patch also adds a space in writing pdb files, to at least give some amount of backwards compatibility. (Users having problems with other programs can also try to recompile leap with "-DELABORATE_PDB_TER".) Fix: apply the following patch to src/leap/src/leap/pdb_read.c and to /src/leap/src/leap/pdb_write.c ------------------------------------------------------------------------------ *** src/leap/src/leap/pdb_read.c 3 Apr 2006 23:35:29 -0000 9.0 --- src/leap/src/leap/pdb_read.c 30 Sep 2006 15:37:53 -0000 *************** *** 199,205 **** r.record_type = PDB_TURN; else if (STREQN(buffer + 1, "vec", 3)) r.record_type = PDB_TVECT; ! else if (STREQN(buffer + 1, "er ", 3)) r.record_type = PDB_TER; break; --- 199,205 ---- r.record_type = PDB_TURN; else if (STREQN(buffer + 1, "vec", 3)) r.record_type = PDB_TVECT; ! else if (STREQN(buffer + 1, "er", 2)) r.record_type = PDB_TER; break; *** src/leap/src/leap/pdb_write.c 3 Apr 2006 23:35:29 -0000 9.0 --- src/leap/src/leap/pdb_write.c 30 Sep 2006 15:59:06 -0000 *************** *** 326,332 **** r->pdb.ter.residue.seq_num, r->pdb.ter.residue.insert_code); #else ! fmt = "TER"; pdb_sprintf(buffer, fmt ); #endif break; --- 326,332 ---- r->pdb.ter.residue.seq_num, r->pdb.ter.residue.insert_code); #else ! fmt = "TER "; pdb_sprintf(buffer, fmt ); #endif break; ------------------------------------------------------------------------------ Temporary workarounds: Add a space in your input PDB files ********>Bugfix 20 Author: Dave Case, based on a report and patch from Camron Abrams Date: 10/01/2006 Programs: ptraj Description: The code that reads in the eigenvectors won't work when there are more than 9999 elements. Fix: apply the following patch to src/ptraj/evec.c ------------------------------------------------------------------------------ *** src/ptraj/evec.c 3 Apr 2006 23:35:48 -0000 9.0 --- src/ptraj/evec.c 1 Oct 2006 18:59:17 -0000 *************** *** 112,126 **** "WARNING in ptraj(), readEvecFile: sscanf on coords failed\n"); return 1; } ! tmpbuf = buffer + 5; ! if (sscanf(tmpbuf, "%i", &(modinfo->nvectelem)) != 1) { ! /* ! * For compatibility with quasih and nmode output ! */ ! fprintf(stderr, ! "FYI: No value for nvectelem found in %s, assuming it is navgelem\n", modinfo->name); ! modinfo->nvectelem = modinfo->navgelem; ! } /* * Allocate memory for avg, freq, evec --- 112,128 ---- "WARNING in ptraj(), readEvecFile: sscanf on coords failed\n"); return 1; } ! switch (sscanf(buffer,"%i %i", &(modinfo->navgelem), &(modinfo->nvectelem))) { ! case 0: ! fprintf(stderr, ! "WARNING in ptraj(), readEvecFile: sscanf on coords failed\n"); ! return 1; ! case 1: /* assume the first was read in */ ! fprintf(stderr, ! "FYI: No value for nvectelem found in %s, assuming it is navgelem\n", modinfo->name); ! modinfo->nvectelem = modinfo->navgelem; ! break; ! } /* * Allocate memory for avg, freq, evec ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 21 Author: Ross Walker Date: 10/20/2006 Programs: sander (idc>0) and divcon Description: This is a workaround for a bug identified in the Intel 9.1 fortran compiler. The Intel compiler generates incorrect machine code (that leads to segfaults at runtime) for loops of the form: do i=1,imax array(i) = 0.0D0 if(do_extra) array2(i) = 0.0d0 enddo Fix: This patch fixes multiple files so copy it to $AMBERHOME and then apply it with patch -p0 Bugfix 22 Author: Dave Case (fix contributed by Ingvar Lagerstedt) Date: 10/20/2006 Programs: sander Description: Statistics for the born radii (reported with rbornstat set) will be incorrect if nrespai != nrespa. This is because the radii statistics arrays are updated every nrespai steps. Fix: Apply the following patch to $AMBERHOME/src/sander/runmd.f ------------------------------------------------------------------------------ *** src/sander/runmd.f 3 Apr 2006 23:35:55 -0000 9.0 --- src/sander/runmd.f 20 Oct 2006 17:02:28 -0000 *************** *** 154,160 **** equivalence (pres(1),ener(11)),(ekcmt(1),ener(15)) equivalence (vir(1),ener(19)) ! integer nvalid _REAL_ eke,eket _REAL_ extent --- 154,160 ---- equivalence (pres(1),ener(11)),(ekcmt(1),ener(15)) equivalence (vir(1),ener(19)) ! integer nvalid, nvalidi _REAL_ eke,eket _REAL_ extent *************** *** 457,462 **** --- 457,463 ---- nrep = 15 nvalid = 0 + nvalidi = 0 nstep = 0 fit = 0.d0 fiti = 0.d0 *************** *** 1965,1970 **** --- 1966,1974 ---- enert2(1:nren) = enert2(1:nren) + ener(1:nren)**2 if( nvalid == 1 ) etot_start = ener(1) end if + + ! added for rbornstat + if (mod(irespa,nrespai) == 0 .or. irespa < 2) nvalidi = nvalidi + 1 ntnb = 0 if (mod(nstep,nsnb) == 0) ntnb = 1 *************** *** 2349,2354 **** --- 2353,2362 ---- ! print Born radii statistics if ((rbornstat == 1).and.(igb /= 0)) then + + ! Born radii stats collected every nrespai step not nrespa step + tspan = nvalidi + write(6,580) nstep write(6,590) do m = 1,natom ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 23 Author: Ross Walker Date: 10/27/2006 Programs: (benchmarks) Description: Some benchmarks that were meant only for development purposes were acidentally left in the benchmark makefile of the release version. This will lead to file not found errors when the benchmarks are run. Fix: Apply the following patch to $AMBERHOME/benchmarks/Makefile ------------------------------------------------------------------------------ *** benchmarks/Makefile 2006-10-27 10:53:18.000000000 -0700 --- benchmarks/Makefile 2006-10-27 10:53:48.000000000 -0700 *************** *** 13,23 **** cd gb_cox2; ./bench.cox2 cd gb_alp; ./bench.gb_alp cd trx; ./bench.trx - cd mg_qmmm; ./bench.mg_qmmm - cd mg_qmmm; ./bench.mg_classical - cd ladh; ./bench.ladh_qmmm - cd ladh; ./bench.ladh_classical - cd 1NLN_qmmm; ./bench.1NLN_MD_ntb1 @echo "" @echo "Benchmarking of ${AMBER} is complete at `date`." @echo "" --- 13,18 ---- ------------------------------------------------------------------------------ Temporary workarounds: Just ignore the file not found errors. They are the last benchmarks to be run anyway. ********>Bugfix 24 Author: Ray Luo (problem reported by Jarrod Smith) Date: 11/08/2006 Programs: ff03ua files Description: A parameter needed for HID residues is missing from the united atom force field files. Fix: Apply the following patch to $AMBERHOME/dat/leap/parm/frcmod.ff03ua ------------------------------------------------------------------------------ --- dat/leap/parm/frcmod.ff03ua.orig 2006-08-10 19:50:26.000000000 -0700 +++ dat/leap/parm/frcmod.ff03ua 2006-09-06 17:24:14.000000000 -0700 @@ -66,6 +66,7 @@ C2-CC-NA 70.0 120.00 AA his C2-CC-CW 70.0 120.00 AA his C2-CC-NB 70.0 120.00 AA his +C2-CC-CV 70.0 120.00 AA his C3-C1-OH 50.0 109.50 C1-OH-HO 55.0 108.50 CT-C1-OH 50.0 109.50 ------------------------------------------------------------------------------ Temporary workarounds: none. ********>Bugfix 25 Author: Scott Brozell, reported by Steven Winfield Date: 12/11/2006 Programs: LEaP Description: The setbox command ignores its third argument. Fix: apply the following patch to amber9/src/leap/src/leap/commands.c ------------------------------------------------------------------------------ *** src/leap/src/leap/commands.c 2006/04/03 23:35:27 9.0 --- src/leap/src/leap/commands.c 2006/12/12 04:43:42 *************** *** 2808,2826 **** * get any box offset */ if ( iArgCount == 3 ) { ! if ( iObjectType( oAssocObject(aaArgs[1]) ) == LISTid ) { LISTLOOP llNumbers; /* * x,y,z box clearances */ ! if ( iListSize(oAssocObject(aaArgs[1])) != 3 ) { VP0(( "%s: Argument #2 must have three values: { x y z } or one.\n", sCmd )); VP0(( sUsage )); return(NULL); } ! llNumbers = llListLoop((LIST)oAssocObject(aaArgs[1])); for ( i=0; i<3; i++ ) { ASSOC aAss = (ASSOC)oListNext(&llNumbers); if ( iObjectType(oAssocObject(aAss)) != ODOUBLEid ) { --- 2808,2826 ---- * get any box offset */ if ( iArgCount == 3 ) { ! if ( iObjectType( oAssocObject(aaArgs[2]) ) == LISTid ) { LISTLOOP llNumbers; /* * x,y,z box clearances */ ! if ( iListSize(oAssocObject(aaArgs[2])) != 3 ) { VP0(( "%s: Argument #2 must have three values: { x y z } or one.\n", sCmd )); VP0(( sUsage )); return(NULL); } ! llNumbers = llListLoop((LIST)oAssocObject(aaArgs[2])); for ( i=0; i<3; i++ ) { ASSOC aAss = (ASSOC)oListNext(&llNumbers); if ( iObjectType(oAssocObject(aAss)) != ODOUBLEid ) { *************** *** 2836,2842 **** } } } else { ! daBuffer[0] = 2.0 * dODouble(oAssocObject(aaArgs[1])); if ( daBuffer[0] < 0.0 ) { VP0(( "%s: Bad box clearance.\n", sCmd )); VP0(( sUsage )); --- 2836,2842 ---- } } } else { ! daBuffer[0] = 2.0 * dODouble(oAssocObject(aaArgs[2])); if ( daBuffer[0] < 0.0 ) { VP0(( "%s: Bad box clearance.\n", sCmd )); VP0(( sUsage )); ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 26 Author: Ross Walker Date: 12/13/2006 Programs: Sander Description: When running QMMM calculations with an incorrect spin state sander can quit with a cryptic error message instead of the intended error message. Fix: apply the following patch to src/sander/qm2_load_params.f ------------------------------------------------------------------------------ *** src/sander/qm2_load_params_and_allocate.f 2006-12-13 15:35:31.000000000 -0800 --- src/sander/qm2_load_params_and_allocate.f 2006-12-13 16:56:58.000000000 -0800 *************** *** 138,145 **** !Protect DUMB users from STUPID errors if (nelectrons > 2*qm2_struct%norbs) then if (qmmm_mpi%master.and.qmmm_struct%qm_mm_first_call) then ! write(6,'(''QMMM: ERROR-number of electrons: ,i5, is more'')') nelectrons ! write(6,'(''QMMM: than 2xnorbs of: ,i5'')') qm2_struct%norbs write(6,'(''QMMM: Check qmcharge in qmmm namelist and rerun'')') write(6,'(''QMMM: the calculation.'')') end if --- 138,145 ---- !Protect DUMB users from STUPID errors if (nelectrons > 2*qm2_struct%norbs) then if (qmmm_mpi%master.and.qmmm_struct%qm_mm_first_call) then ! write(6,'(''QMMM: ERROR-number of electrons: '',i5,'' is more'')') nelectrons ! write(6,'(''QMMM: than 2xnorbs of: '',i5)') qm2_struct%norbs write(6,'(''QMMM: Check qmcharge in qmmm namelist and rerun'')') write(6,'(''QMMM: the calculation.'')') end if *************** *** 150,156 **** ! Make sure we have an even number of electrons if((nelectrons/2)*2 /= nelectrons) THEN if (qmmm_mpi%master.and.qmmm_struct%qm_mm_first_call) then ! write(6,'(''QMMM: System specified with odd number of electrons ''('',i5,''))') nelectrons write(6,'(''QMMM: but odd spin ('',i3,''). Correct error and re-run calculation.'')') qmmm_nml%spin end if stop --- 150,156 ---- ! Make sure we have an even number of electrons if((nelectrons/2)*2 /= nelectrons) THEN if (qmmm_mpi%master.and.qmmm_struct%qm_mm_first_call) then ! write(6,'(''QMMM: System specified with odd number of electrons ('',i5,'')'')') nelectrons write(6,'(''QMMM: but odd spin ('',i3,''). Correct error and re-run calculation.'')') qmmm_nml%spin end if stop *************** *** 159,166 **** ! Make sure we have an odd number of electrons.` if((nelectrons/2)*2 == nelectrons) then if (qmmm_mpi%master.and.qmmm_struct%qm_mm_first_call) then ! write(6,'(''QMMM: System specified with odd number of electrons ('',i5,'')'')') nelectrons ! write(6,'(''QMMM: but odd spin ('',i3,''). Correct error and re-run calculation.'')') qmmm_nml%spin end if stop end if --- 159,166 ---- ! Make sure we have an odd number of electrons.` if((nelectrons/2)*2 == nelectrons) then if (qmmm_mpi%master.and.qmmm_struct%qm_mm_first_call) then ! write(6,'(''QMMM: System specified with an even number of electrons ('',i5,'')'')') nelectrons ! write(6,'(''QMMM: but even spin ('',i3,''). Correct error and re-run calculation.'')') qmmm_nml%spin end if stop end if ------------------------------------------------------------------------------ Temporary workarounds: None ********>Bugfix 27 Author: Ross Walker (posted by dac) Date: 1/1/2007 Programs: Sander Description: Complex masks for QM/MM can overflow the internal arrays in findmask(); also increase the mask string to 256 characters Fix: apply the following patch to src/sander/findmask.f ------------------------------------------------------------------------------ *** src/sander/findmask.f 3 Apr 2006 23:35:55 -0000 9.0 --- src/sander/findmask.f 25 Jul 2006 16:43:37 -0000 9.2 *************** *** 89,95 **** ! one (C,N,O) or, less frequently, two character (Na,Cl,Mg,etc.) names ! effectively represent atomic elements when followed by '=' ! - some static buffers during processing of 'maskstr' are set up ! ! and this limits the length of selection string to 80 chars ! ! VH; Dec 30, 2003 ! --- 89,95 ---- ! one (C,N,O) or, less frequently, two character (Na,Cl,Mg,etc.) names ! effectively represent atomic elements when followed by '=' ! - some static buffers during processing of 'maskstr' are set up ! ! and this limits the length of selection string to 256 chars ! ! VH; Dec 30, 2003 ! *************** *** 132,138 **** _REAL_ crd(*) integer i ! character(80) infix, postfix logical error ! check for null input: --- 132,138 ---- _REAL_ crd(*) integer i ! character(256) infix, postfix logical error ! check for null input: *************** *** 176,182 **** ! expressions, such as [@CA], [:LYS,ARG], [:1-10@CB] implicit none ! integer, parameter :: BUFLEN=80 character(*) input, infix character(BUFLEN) buffer character(1) symbol --- 176,182 ---- ! expressions, such as [@CA], [:LYS,ARG], [:1-10@CB] implicit none ! integer, parameter :: BUFLEN=256 character(*) input, infix character(BUFLEN) buffer character(1) symbol *************** *** 258,266 **** character(*) infix, postfix character(1) symbol, topop ! ! maxstack=40 should be big enough for even very complex expressions ! ! this only takes 40 chars, so memory is no issue here ! integer, parameter :: maxstack=40 character(1) stack(maxstack) integer top, i, p, inplen logical error, done --- 258,266 ---- character(*) infix, postfix character(1) symbol, topop ! ! maxstack=256 should be big enough for even very complex expressions ! ! this only takes 256 chars, so memory is no issue here ! integer, parameter :: maxstack=256 character(1) stack(maxstack) integer top, i, p, inplen logical error, done *************** *** 397,407 **** character(len=4) igraph(*), isymbl(*), lbres(*) _REAL_ crd(*) character(*) postfix ! integer, parameter :: maxstack=20 integer i, j, p, inplen, top, astat, nselatom integer prnlev ! character(80) buffer, diststr character(1) symbol integer, dimension(:,:), allocatable :: stack integer, dimension(:), allocatable :: mask1, mask2 --- 397,407 ---- character(len=4) igraph(*), isymbl(*), lbres(*) _REAL_ crd(*) character(*) postfix ! integer, parameter :: maxstack=256 integer i, j, p, inplen, top, astat, nselatom integer prnlev ! character(256) buffer, diststr character(1) symbol integer, dimension(:,:), allocatable :: stack integer, dimension(:), allocatable :: mask1, mask2 *************** *** 795,801 **** character(*) numlist integer nres, ipres(*), mask(*) ! character(80) buffer character(1) symbol integer p, i, inplen, res1, res2, ios logical dash --- 795,801 ---- character(*) numlist integer nres, ipres(*), mask(*) ! character(256) buffer character(1) symbol integer p, i, inplen, res1, res2, ios logical dash *************** *** 901,907 **** character(*) numlist integer natom, mask(*) ! character(80) buffer character(1) symbol integer p, i, inplen, at1, at2, ios logical dash --- 901,907 ---- character(*) numlist integer natom, mask(*) ! character(256) buffer character(1) symbol integer p, i, inplen, at1, at2, ios logical dash ------------------------------------------------------------------------------ Temporary workarounds: None ********>Bugfix 28 Author: Dave Case Date: 1/3/2007 Programs: Sander Description: The random.F90 file in dcqtp contains stub routines that are not used, but may fail to compile because of type mismatches. Fix: apply the following patch to src/dcqtp/src/util/random.F90 ------------------------------------------------------------------------------ *** src/dcqtp/src/util/random.F90 3 Apr 2006 23:34:28 -0000 9.0 --- src/dcqtp/src/util/random.F90 3 Jan 2007 18:19:37 -0000 *************** *** 6,12 **** ! C----------------------------------------------------------CCC ! FUNCTION xrandom(idum) ! returns a random between 0.0 and 1.0 ! can be replaced by an intrinsic function, should be fixed --- 6,12 ---- ! C----------------------------------------------------------CCC ! double precision FUNCTION xrandom(idum) ! returns a random between 0.0 and 1.0 ! can be replaced by an intrinsic function, should be fixed ------------------------------------------------------------------------------ Temporary workarounds: None ********>Bugfix 29 Author: Ross Walker Date: 1/24/2007 Programs: XLeap Description: Some modern compilers have trouble compiling ScrolledTable.c which is required to compile xleap. The error is typically ScrolledTable.c:1167: error: conflicting types for XawScrolledTableSetLocation This should address this issue on all machines. Fix: apply the following patch to src/leap/src/Xraw ------------------------------------------------------------------------------ *** src/leap/src/Xraw/ScrolledTable.c 2007-01-27 23:12:22.000000000 -0800 --- src/leap/src/Xraw/ScrolledTable.c 2007-01-27 23:12:39.000000000 -0800 *************** *** 1151,1169 **** XtMoveWidget(child, x, y); } ! void ! #if NeedFunctionPrototypes ! XawScrolledTableSetLocation (Widget gw, ! #if NeedWidePrototypes ! double xoff, double yoff) ! #else ! float xoff, float yoff) ! #endif ! #else ! XawScrolledTableSetLocation (gw, xoff, yoff) ! Widget gw; ! float xoff,yoff; ! #endif { XrawScrolledTableWidget stw = (XrawScrolledTableWidget) gw; register Widget child; --- 1151,1157 ---- XtMoveWidget(child, x, y); } ! void XawScrolledTableSetLocation(Widget gw, double xoff, double yoff ) { XrawScrolledTableWidget stw = (XrawScrolledTableWidget) gw; register Widget child; ------------------------------------------------------------------------------ Temporary workarounds: Xleap is the last program to be built so you can use tleap and the remainder of the Amber package. ********>Bugfix 30 Author: Ross Walker Date: 1/27/2007 Programs: Sander Description: Numerous minor bug fixes that may cause problems such as segfaults or file open errors on some systems depending on the compiler being used. Specific Fixes include: 1) Workaround for some dodgy Intel compiler that can cause a QMMM MPI hang at printing kvector distribution in mdout file. 2) Fix QMMM PIMD MPI_Gather error in parallel. 3) Fix bad format statement in bad iqmatoms error message. 4) REMD simulations may report error on opening mdout. 5) Gas phase simulations may segfault in parallel. 6) REMD simulations may have problems reading the command line. Fix: apply the following patch to src/sander/qmmm_module.f src/sander/qm_ewald.f src/sander/mdfil.f src/sander/nonbond_list.f src/sander/sander.f src/sander/mexit.f ------------------------------------------------------------------------------ *** src/sander/qm_ewald.f 2006-04-03 16:35:55.000000000 -0700 --- src/sander/qm_ewald.f 2007-01-27 23:28:30.000000000 -0800 *************** *** 58,69 **** !Local integer :: kx,ky,kz,ksy,ksz,ksq ! integer :: mpi_division, mpi_totkq_count integer :: ier #ifdef MPI - #include "parallel.h" #include "mpif.h" ! integer :: i, istatus, istartend(2) #endif !Calculate the total number of kspace vectors --- 58,71 ---- !Local integer :: kx,ky,kz,ksy,ksz,ksq ! integer :: mpi_division integer :: ier #ifdef MPI #include "mpif.h" ! integer :: i, istartend(2) ! !PART OF WORKAROUND FOR BUGGY INTEL COMPILER ! integer, allocatable, dimension(:) :: gather_array ! #endif !Calculate the total number of kspace vectors *************** *** 89,137 **** end do !Now we need to allocate enough memory for the kvectors and the kvector exponential tables. ! if (totkq > 0) then ! mpi_division = (totkq + (qmmm_mpi%numthreads-1))/qmmm_mpi%numthreads ! qmmm_mpi%kvec_end = min(mpi_division*(qmmm_mpi%mytaskid+1),totkq) ! qmmm_mpi%kvec_start = min(mpi_division*qmmm_mpi%mytaskid+1,totkq+1) ! qmmm_mpi%totkq_count = qmmm_mpi%kvec_end-qmmm_mpi%kvec_start+1 #ifdef MPI ! if (qmmm_mpi%master) then ! write (6,'(/a)') '|QMMM: KVector division among threads:' ! write (6,'(a)') '|QMMM: Start End Count' ! !Already know my own. ! write(6,'(a,i8,a,i8,a,i8,a)') & ! '|QMMM: Thread( 0): ',qmmm_mpi%kvec_start,'->',qmmm_mpi%kvec_end, & ! ' (',qmmm_mpi%kvec_end-qmmm_mpi%kvec_start+1,')' ! do i = 1, sandersize-1 ! call mpi_recv(istartend,2,mpi_integer,i,0,commsander,istatus,ier) ! write(6,'(a,i4,a,i8,a,i8,a,i8,a)') & ! '|QMMM: Thread(',i,'): ',istartend(1),'->',istartend(2), & ! ' (',istartend(2)-istartend(1)+1,')' ! end do ! else ! !Send a message to the master with our counts in. ! istartend(1) = qmmm_mpi%kvec_start ! istartend(2) = qmmm_mpi%kvec_end ! call mpi_send(istartend,2,mpi_integer,0,0,commsander,ier) ! end if ! #endif ! !Ultimately we only need to allocate these as the number of kvectors this cpu does. ! allocate ( qmewald%kvec(qmmm_mpi%totkq_count),stat=ier ) ! REQUIRE(ier == 0) ! allocate ( qmewald%dkvec(3,qmmm_mpi%totkq_count),stat=ier ) REQUIRE(ier == 0) ! allocate ( qmewald%dmkv(3,qmmm_mpi%totkq_count),stat=ier ) REQUIRE(ier == 0) ! if (.not. qmmm_nml%qm_pme) then ! allocate ( qmewald%ktable(6,natom,qmmm_mpi%totkq_count), stat=ier ) ! REQUIRE(ier == 0) ! end if ! allocate ( qmewald%qmktable(6,nquant+nlink,qmmm_mpi%totkq_count), stat=ier ) REQUIRE(ier == 0) - else - call sander_bomb('qm_ewald_setup','INVALID NUMBER OF K VECTORS','Need totkq > 0') end if return --- 91,166 ---- end do !Now we need to allocate enough memory for the kvectors and the kvector exponential tables. ! if (totkq == 0) then ! call sander_bomb('qm_ewald_setup','INVALID NUMBER OF K VECTORS','Need totkq > 0') ! end if ! ! mpi_division = (totkq + (qmmm_mpi%numthreads-1))/qmmm_mpi%numthreads ! qmmm_mpi%kvec_end = min(mpi_division*(qmmm_mpi%mytaskid+1),totkq) ! qmmm_mpi%kvec_start = min(mpi_division*qmmm_mpi%mytaskid+1,totkq+1) ! qmmm_mpi%totkq_count = qmmm_mpi%kvec_end-qmmm_mpi%kvec_start+1 ! #ifdef MPI ! if (qmmm_mpi%master) then ! write (6,'(/a)') '|QMMM: KVector division among threads:' ! write (6,'(a)') '|QMMM: Start End Count' ! ! !The FOLLOWING CODE SHOULD WORK FINE BUT THE INTEL COMPILER SEEMS TO MISCOMPILE ! !THE i=1,iminus loop DUE TO A COMPILER BUG. SO I HAVE WRITTEN A WORK AROUND BELOW. ! ! !Already know my own. ! ! write(6,'(a,i8,a,i8,a,i8,a)') & ! ! '|QMMM: Thread( 0): ',qmmm_mpi%kvec_start,'->',qmmm_mpi%kvec_end, & ! ! ' (',qmmm_mpi%kvec_end-qmmm_mpi%kvec_start+1,')' ! ! iminus = qmmm_mpi%numthreads-1 ! ! do i = 1, iminus ! ! call mpi_recv(istartend,2,mpi_integer,i,i,qmmm_mpi%commqmmm,istatus,ier) ! ! write(6,'(a,i4,a,i8,a,i8,a,i8,a)') & ! ! '|QMMM: Thread(',i,'): ',istartend(1),'->',istartend(2), & ! ! ' (',istartend(2)-istartend(1)+1,')' ! ! end do ! ! else ! ! !Send a message to the master with our counts in. ! ! istartend(1) = qmmm_mpi%kvec_start ! ! istartend(2) = qmmm_mpi%kvec_end ! ! call mpi_ssend(istartend,2,mpi_integer,0,qmmm_mpi%mytaskid,qmmm_mpi%commqmmm,ier) ! ! end if ! !WORKAROUND FOR BUGGY INTEL COMPILER ! end if ! if (qmmm_mpi%commqmmm_master) then ! allocate( gather_array(2*qmmm_mpi%numthreads), stat=ier) REQUIRE(ier == 0) ! end if ! istartend(1) = qmmm_mpi%kvec_start ! istartend(2) = qmmm_mpi%kvec_end ! call mpi_gather(istartend, 2, MPI_INTEGER, gather_array, 2, MPI_INTEGER, 0, qmmm_mpi%commqmmm, ier) ! if (qmmm_mpi%master) then ! do i = 1, qmmm_mpi%numthreads ! write(6,'(a,i4,a,i8,a,i8,a,i8,a)') & ! '|QMMM: Thread(',i-1,'): ',gather_array(2*i-1),'->',gather_array(2*i), & ! ' (',gather_array(2*i)-gather_array(2*i-1)+1,')' ! end do ! end if ! if (qmmm_mpi%commqmmm_master) then ! deallocate( gather_array, stat=ier) REQUIRE(ier == 0) ! end if ! ! #endif ! !We only allocate these as the number of kvectors this cpu does since totkq_count is ! !qmmm_mpi%kvec_end-qmmm_mpi%kvec_start+1 ! allocate ( qmewald%kvec(qmmm_mpi%totkq_count),stat=ier ) ! REQUIRE(ier == 0) ! allocate ( qmewald%dkvec(3,qmmm_mpi%totkq_count),stat=ier ) ! REQUIRE(ier == 0) ! allocate ( qmewald%dmkv(3,qmmm_mpi%totkq_count),stat=ier ) ! REQUIRE(ier == 0) ! if (.not. qmmm_nml%qm_pme) then ! allocate ( qmewald%ktable(6,natom,qmmm_mpi%totkq_count), stat=ier ) REQUIRE(ier == 0) end if + allocate ( qmewald%qmktable(6,nquant+nlink,qmmm_mpi%totkq_count), stat=ier ) + REQUIRE(ier == 0) return *** src/sander/qmmm_module.f 2006-04-03 16:35:55.000000000 -0700 --- src/sander/qmmm_module.f 2007-01-27 23:28:33.000000000 -0800 *************** *** 1794,1800 **** ! Sanity check 1, ensure nquant isn't bigger than natom (it can't be) if ((nquant < 1) .OR. (nquant > natom)) then write (6,'(" QM ATOM VALIDATION: nquant has a value of ",i8)') nquant ! write (6,'(" which is bigger than natom of ",i8,". Need 0 < nquant <= natom.")i') natom call sander_bomb('validate_qm_atoms','nquant illegal', 'Need 0 < nquant <= natom') end if --- 1794,1800 ---- ! Sanity check 1, ensure nquant isn't bigger than natom (it can't be) if ((nquant < 1) .OR. (nquant > natom)) then write (6,'(" QM ATOM VALIDATION: nquant has a value of ",i8)') nquant ! write (6,'(" which is bigger than natom of ",i8,". Need 0 < nquant <= natom.")') natom call sander_bomb('validate_qm_atoms','nquant illegal', 'Need 0 < nquant <= natom') end if *** src/sander/mdfil.f 2006-04-03 16:35:55.000000000 -0700 --- src/sander/mdfil.f 2007-01-27 23:28:16.000000000 -0800 *************** *** 290,305 **** if (numgroup > 1 .and. groups(1:1) /= ' ') then ia = 0 ! istart = 0 iend = len(groupbuffer) ! do while (istart < iend) if ( groupbuffer(istart:istart) == ' ' ) then istart = istart + 1 else is = istart ie = istart ! do while ( ie < iend .and. & groupbuffer(ie:ie) /= ' ' ) ie = ie + 1 end do --- 290,305 ---- if (numgroup > 1 .and. groups(1:1) /= ' ') then ia = 0 ! istart = 1 iend = len(groupbuffer) ! do while (istart <= iend) if ( groupbuffer(istart:istart) == ' ' ) then istart = istart + 1 else is = istart ie = istart ! do while ( ie <= iend .and. & groupbuffer(ie:ie) /= ' ' ) ie = ie + 1 end do *************** *** 341,347 **** istart = 1 iend = len(groupbuffer) ! do while (istart < iend) if ( groupbuffer(istart:istart) == ' ' ) then istart = istart + 1 --- 341,347 ---- istart = 1 iend = len(groupbuffer) ! do while (istart <= iend) if ( groupbuffer(istart:istart) == ' ' ) then istart = istart + 1 *************** *** 349,355 **** is = istart ie = istart ! do while ( ie < iend .and. & groupbuffer(ie:ie) /= ' ' ) ie = ie + 1 end do --- 349,355 ---- is = istart ie = istart ! do while ( ie <= iend .and. & groupbuffer(ie:ie) /= ' ' ) ie = ie + 1 end do *** src/sander/mexit.f 2006-04-03 16:35:55.000000000 -0700 --- src/sander/mexit.f 2007-01-27 23:28:21.000000000 -0800 *************** *** 28,34 **** end if #endif ! if (output_unit > 0) then close(unit=output_unit) end if --- 28,34 ---- end if #endif ! if (output_unit > 0 .and. status /= 0) then close(unit=output_unit) end if *** src/sander/nonbond_list.f 2006-04-03 16:35:55.000000000 -0700 --- src/sander/nonbond_list.f 2007-01-27 23:28:25.000000000 -0800 *************** *** 2091,2103 **** ! ---- in the right order if(periodic == 0)then do i=1,natom ! j = bckptr(i) ! imagcrds(1,i) = crd(1,j) ! imagcrds(2,i) = crd(2,j) ! imagcrds(3,i) = crd(3,j) ! imagcrds(1,i) = crd(1,j)+xbox0 ! imagcrds(2,i) = crd(2,j)+ybox0 ! imagcrds(3,i) = crd(3,j)+zbox0 end do return end if --- 2091,2102 ---- ! ---- in the right order if(periodic == 0)then do i=1,natom ! if (mygrdlist(i) == 1) then ! j = bckptr(i) ! imagcrds(1,i) = crd(1,j)+xbox0 ! imagcrds(2,i) = crd(2,j)+ybox0 ! imagcrds(3,i) = crd(3,j)+zbox0 ! end if end do return end if *** src/sander/sander.f 2006-04-03 16:35:55.000000000 -0700 --- src/sander/sander.f 2007-01-27 23:28:39.000000000 -0800 *************** *** 1004,1009 **** --- 1004,1011 ---- if( ntb>0 .and. ifbox==1 .and. ew_type==0 .and. mpoltype==0 ) & call deallocate_m1m2m3() call AMOEBA_deallocate + + if (master) close(6) return ------------------------------------------------------------------------------ Temporary workarounds: None ********>Bugfix 31: Author: H. Gohlke, A. Koller Date: 02/05/07 Programs: ptraj Description: Eigenvectors for iRED analysis are output in the wrong order. Fix: apply the following patch to amber9/src/ptraj/actions.c ------------------------------------------------------------------------------ *** src/ptraj/actions.c 2007-01-14 11:13:12.000000000 +0100 --- src/ptraj/actions.c 2007-01-14 12:21:34.000000000 +0100 *************** *** 13619,13625 **** * push the vector info onto the vector stack and store it in action object */ action->carg1 = (void *) vectorInfo; ! pushStack(&vectorStack, (void *) vectorInfo); return 0; } --- 13619,13632 ---- * push the vector info onto the vector stack and store it in action object */ action->carg1 = (void *) vectorInfo; ! if(vectorInfo->mode == VECTOR_IRED){ ! /* Invers vector storage necessary for IRED; ! otherwise IRED matrix will be (N,N)->(1,1) instead of (1,1)->(N,N) */ ! pushBottomStack(&vectorStack, (void *) vectorInfo); ! } ! else{ ! pushStack(&vectorStack, (void *) vectorInfo); ! } return 0; } ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 31: Author: H. Gohlke, A. Koller Date: 02/05/07 Programs: ptraj Description: - transformAnalyzeMatrix only calculates N-1 eigenvectors - Calculation of Cm(t->T) is missing for iRED analysis - Precision of output for iRED analysis is insufficient Fix: apply the following patch to amber9/src/ptraj/analyze.c ------------------------------------------------------------------------------ *** src/ptraj/analyze.c 2007-01-14 11:13:03.000000000 +0100 --- src/ptraj/analyze.c 2007-02-05 16:23:27.000000000 +0100 *************** *** 452,470 **** * Find eigenvalues and eigenvectors */ ! if(nevec > 0){ ! if(nevec >= nelem){ ! nevec = nelem - 1; ! fprintf(stderr, ! "FYI: NEVEC >= NELEM: Number of calculated evecs were reduced to %i\n", ! nevec); } ! if(nevec >= minfo->snap){ ! nevec = minfo->snap - 1; ! fprintf(stderr, ! "FYI: NEVEC >= SNAP: Number of calculated evecs were reduced to %i\n", ! nevec); } neval = nevec; if(2*nevec <= nelem){ --- 452,496 ---- * Find eigenvalues and eigenvectors */ ! if(nevec > nelem){ ! nevec = nelem; ! fprintf(stderr, ! "FYI: NEVEC > NELEM: Number of calculated evecs were reduced to %i\n", ! nevec); ! } ! if(nevec >= minfo->snap){ ! nevec = minfo->snap; ! fprintf(stderr, ! "FYI: NEVEC > SNAP: Number of calculated evecs were reduced to %i\n", ! nevec); ! } ! ! if(nevec == 0 || nelem == nevec){ ! neval = nelem; ! eigval = (double *) safe_malloc(nelem * sizeof(double)); // for the eigenvalues ! workd = (double *) safe_malloc(3 * nelem * sizeof(double)); // for the function dspev to work with ! uplo[0] = 'L'; // lower triangle of matrix is expected as input for dspev ! ! if (nevec == nelem){ // get all eigenvectors ! vout = (double *) safe_malloc(nelem * nelem * sizeof(double)); // for the eigenvectors ! jobz[0] = 'V'; // calculate eigenvalues and eigenvectors ! ldz = nelem; // dimension of "vout" ! } ! else if(nevec == 0){ // get only eigenvalues; only possible if thermo flag is set, otherwise nevec is set to 1 per default ! vout = (double *) safe_malloc(nelem * sizeof(double)); // for the eigenvectors ! jobz[0] = 'N'; // only calculate eigenvalues ! ldz = 1; // dimension of "vout" } ! ! dspev_(jobz, uplo, &nelem, mat, eigval, vout, &ldz, workd, &info); ! if(info != 0){ ! fprintf(stderr," Warning in analyzeMatrix: dspev returned info = %i\n", info); ! return 0; } + + safe_free(workd); + } + else{ // get up to n-1 eigenvectors neval = nevec; if(2*nevec <= nelem){ *************** *** 525,544 **** safe_free(resid); safe_free(select); } - else{ - neval = nelem; - - eigval = (double *) safe_malloc(nelem * sizeof(double)); - vout = (double *) safe_malloc(nelem * sizeof(double)); - workd = (double *) safe_malloc(3 * nelem * sizeof(double)); - - jobz[0] = 'N'; - uplo[0] = 'L'; - ldz = 1; - dspev_(jobz, uplo, &nelem, mat, eigval, vout, &ldz, workd, &info); - - safe_free(workd); - } if(type == MATRIX_MWCOVAR){ /* --- 551,556 ---- *************** *** 2467,2475 **** if(tcr->table != NULL) safe_free(tcr->table); if(tcr->data1 != NULL) safe_free(tcr->data1); if(tcr->data2 != NULL) safe_free(tcr->data2); ! if(tcr->cf != NULL) safe_free(tcr->cf); ! if(tcr->p2cf != NULL) safe_free(tcr->p2cf); ! if(tcr->rcf != NULL) safe_free(tcr->rcf); INITIALIZE_timecorrResults(tcr); safe_free(tcr); } --- 2479,2488 ---- if(tcr->table != NULL) safe_free(tcr->table); if(tcr->data1 != NULL) safe_free(tcr->data1); if(tcr->data2 != NULL) safe_free(tcr->data2); ! if(tcr->cf != NULL) safe_free(tcr->cf); ! if(tcr->cfinf != NULL) safe_free(tcr->cfinf); ! if(tcr->p2cf != NULL) safe_free(tcr->p2cf); ! if(tcr->rcf != NULL) safe_free(tcr->rcf); INITIALIZE_timecorrResults(tcr); safe_free(tcr); } *************** *** 2497,2503 **** double tstep, tcorr; double rave1, r3iave1, r6iave1, rave2, r3iave2, r6iave2; double dnorm; ! double *table, *data1, *data2, *cf, *p2cf, *rcf; double *avgcrd1, *cftmp1, *p2cftmp1, *rcftmp1, *avgcrd2, *cftmp2, *p2cftmp2, *rcftmp2; double *dpt1, *dpt2; --- 2510,2517 ---- double tstep, tcorr; double rave1, r3iave1, r6iave1, rave2, r3iave2, r6iave2; double dnorm; ! double cfinfavgreal, cfinfavgimg; ! double *table, *data1, *data2, *cf, *cfinf, *p2cf, *rcf; double *avgcrd1, *cftmp1, *p2cftmp1, *rcftmp1, *avgcrd2, *cftmp2, *p2cftmp2, *rcftmp2; double *dpt1, *dpt2; *************** *** 2753,2758 **** --- 2767,2776 ---- timecorr->cf = cf = (double *) safe_malloc(sizeof(double) * nvect * nsteps); for(i = 0; i < nvect * nsteps; i++) cf[i] = 0.0; + + timecorr->cfinf = cfinf = (double *) safe_malloc(sizeof(double) * nvect); + for(i = 0; i < nvect; i++) + cfinf[i] = 0.0; } else if(type == ATCT_NORMAL){ timecorr->p2cf = p2cf = (double *) safe_malloc(sizeof(double) * nsteps); *************** *** 2798,2808 **** /* * Loop over all snapshots */ for(k = 0; k < frame; k++){ ind3 = 2 * (nvect * mtot * k + ind2 + i); ! data1[2*k ] = cftmp1[ind3 ]; ! data1[2*k+1] = cftmp1[ind3+1]; } if(drct){ /* --- 2816,2838 ---- /* * Loop over all snapshots */ + cfinfavgreal = 0.0; + cfinfavgimg = 0.0; for(k = 0; k < frame; k++){ ind3 = 2 * (nvect * mtot * k + ind2 + i); ! data1[2*k ] = cftmp1[ind3 ]; ! cfinfavgreal += cftmp1[ind3 ]; ! data1[2*k+1] = cftmp1[ind3+1]; ! cfinfavgimg += cftmp1[ind3+1]; } + cfinfavgreal /= frame; + cfinfavgimg /= frame; + + /* + * Calc plateau value of correlation function (= C(m,t->T) in Bruschweiler paper (A20)) + */ + + cfinf[i] += (cfinfavgreal * cfinfavgreal) + (cfinfavgimg * cfinfavgimg); if(drct){ /* *************** *** 2950,2977 **** if(type == ATCT_IRED){ ! fprintf(fp, "%10s", "Time"); for(i = 1; i <= nvect; i++){ if(i < 10) ! fprintf(fp, " Mode%i", i); else if(i < 100) ! fprintf(fp, " Mode%i", i); else if(i < 1000) ! fprintf(fp, " Mode%i", i); else if(i < 10000) ! fprintf(fp, " Mode%i", i); else if(i < 100000) ! fprintf(fp, " Mode%i", i); } fprintf(fp, "\n"); for(i = 0; i < nsteps; i++){ ! fprintf(fp, "%10.3f", (double) i * tstep); for(j = 0; j < nvect; j++){ if(norm) ! fprintf(fp, "%10.3f", cf[nsteps * j + i] * frame / (cf[nsteps * j] * (frame - i))); else ! fprintf(fp, "%10.3f", factor * cf[nsteps * j + i] / (frame - i)); } fprintf(fp, "\n"); } --- 2980,3019 ---- if(type == ATCT_IRED){ ! /* Print header */ ! fprintf(fp, "%12s", "XXX"); for(i = 1; i <= nvect; i++){ if(i < 10) ! fprintf(fp, " Mode%i", i); else if(i < 100) ! fprintf(fp, " Mode%i", i); else if(i < 1000) ! fprintf(fp, " Mode%i", i); else if(i < 10000) ! fprintf(fp, " Mode%i", i); else if(i < 100000) ! fprintf(fp, " Mode%i", i); ! } ! fprintf(fp, "\n"); ! ! /* Print cfinf */ ! fprintf(fp, "%12s", "C(m,t->T)"); ! for(i = 0; i < nvect; i++){ ! if(norm) ! fprintf(fp, "%12.8f", cfinf[i] / cf[nsteps * i] * frame); ! else ! fprintf(fp, "%12.8f", cfinf[i]); } fprintf(fp, "\n"); + /* Print cf */ for(i = 0; i < nsteps; i++){ ! fprintf(fp, "%12.8f", (double) i * tstep); for(j = 0; j < nvect; j++){ if(norm) ! fprintf(fp, "%12.8f", cf[nsteps * j + i] * frame / (cf[nsteps * j] * (frame - i))); else ! fprintf(fp, "%12.8f", factor * cf[nsteps * j + i] / (frame - i)); } fprintf(fp, "\n"); } ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 31: Author: H. Gohlke, A. Koller Date: 02/05/07 Programs: ptraj Description: - Calculation of Cm(t->T) is missing for iRED analysis Fix: apply the following patch to amber9/src/ptraj/analyze.h ------------------------------------------------------------------------------ *** src/ptraj/analyze.h 2007-01-14 14:14:27.000000000 +0100 --- src/ptraj/analyze.h 2007-01-14 13:43:28.000000000 +0100 *************** *** 272,277 **** --- 272,278 ---- double *data1; double *data2; double *cf; + double *cfinf; double *p2cf; double *rcf; } timecorrResults; *************** *** 290,295 **** --- 291,297 ---- _p_->data1 = NULL; \ _p_->data2 = NULL; \ _p_->cf = NULL; \ + _p_->cfinf = NULL; \ _p_->p2cf = NULL; \ _p_->rcf = NULL; ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 32: Author: Alejandro Nadra, Marcelo Marti and Adrian Roitberg Date: 02/13/2007 Programs: sander Description: Fix an error when rk2a parameter is not set for Jarzynsky runs. Fix: This patch acctually affects multiple files. So, run it from the $AMBERHOME directory, with: $ patch -p0 -N -r patch_rejects < bugfix.32 ------------------------------------------------------------------------------ *** src/sander/nmr.f 2007-02-12 18:05:37.000000000 -0500 --- src/sander/nmr.f 2007-02-12 18:10:20.000000000 -0500 *************** *** 3981,3987 **** write(6,'(/2x,a)') 'rk2 and rk3 must be equal, or only one of them should be defined' endif endif ! if(rk2a.ne.rk3a) then if(rk2a.eq.0.) then rk2a=rk3a --- 3981,3997 ---- write(6,'(/2x,a)') 'rk2 and rk3 must be equal, or only one of them should be defined' endif endif ! ! if(rk2a.ne.rk2) then ! if(rk2a.eq.0.) then ! rk2a=rk2 ! elseif(rk2.eq.0.) then ! rk2=rk2a ! else ! write(6,'(/2x,a)') 'rk2 and rk2a must be equal, or only one of them should be defined' ! endif ! endif ! if(rk2a.ne.rk3a) then if(rk2a.eq.0.) then rk2a=rk3a *************** *** 3992,3997 **** --- 4002,4011 ---- endif endif + if(rk2.eq.0.) then + write(6,'(/2x,a)') 'rk2 should not be 0' + endif + r1=r2-100 r4=r3+100 r1a=r1 *** test/jar/dist_vs_t.save 2007-02-13 17:51:32.000000000 -0500 --- test/jar/dist_vs_t.save 2007-02-13 17:51:39.000000000 -0500 *************** *** 1,1000 **** 15.00000 15.12396 -1239.55482 0.00000 ! 15.00500 14.75768 2470.68119 3.07782 ! 15.01000 15.13490 -1246.46571 6.13835 ! 15.01500 15.15041 -1350.03026 -0.35289 ! 15.02000 14.77085 2481.56731 2.47596 ! 15.02500 15.12423 -987.34073 6.21152 ! 15.03000 15.18296 -1520.41603 -0.05787 ! 15.03500 14.79016 2431.22399 2.21915 ! 15.04000 15.10949 -689.36203 6.57381 ! 15.04500 15.22195 -1753.56266 0.46649 ! 15.05000 14.81786 2298.16761 1.82801 ! 15.05500 15.09158 -361.73991 6.66908 ! 15.06000 15.25846 -1960.73753 0.86288 ! 15.06500 14.85072 2114.95339 1.24842 ! 15.07000 15.06587 40.70437 6.63757 ! 15.07500 15.29385 -2155.70871 1.35006 ! 15.08000 14.88381 1930.50868 0.78706 ! 15.08500 15.04306 412.23949 6.64393 ! 15.09000 15.31601 -2219.41349 2.12599 ! 15.09500 14.92575 1660.38648 0.72842 ! 15.10000 15.02807 704.89167 6.64162 ! 15.10500 15.33758 -2276.94736 2.71148 ! 15.11000 14.97830 1288.05395 0.23925 ! 15.11500 15.00608 1064.14681 6.11975 ! 15.12000 15.35021 -2246.82508 3.16305 ! 15.12500 15.03175 909.19026 -0.18103 ! 15.13000 14.98599 1402.69202 5.59867 ! 15.13500 15.35377 -2128.59978 3.78390 ! 15.14000 15.08176 566.11956 -0.12230 ! 15.14500 14.97391 1661.32801 5.44632 ! 15.15000 15.34261 -1868.32165 4.92884 ! 15.15500 15.14285 117.74838 0.55240 ! 15.16000 14.96654 1872.64901 5.52840 ! 15.16500 15.32568 -1553.78301 6.32556 ! 15.17000 15.21632 -447.42888 1.32253 ! 15.17500 14.97080 1970.52988 5.13028 ! 15.18000 15.30366 -1192.08920 7.07639 ! 15.18500 15.28287 -942.45174 1.74003 ! 15.19000 14.98704 1952.45317 4.26504 ! 15.19500 15.26318 -655.18980 7.50820 ! 15.20000 15.33924 -1336.69421 2.52849 ! 15.20500 15.01449 1826.98171 3.75420 ! 15.21000 15.22147 -109.91778 8.04686 ! 15.21500 15.38463 -1623.38359 3.71361 ! 15.22000 15.05436 1583.47705 3.61384 ! 15.22500 15.18610 371.49187 8.50127 ! 15.23000 15.41923 -1805.25106 4.91687 ! 15.23500 15.10935 1197.47357 3.39743 ! 15.24000 15.14704 884.96734 8.60353 ! 15.24500 15.44132 -1866.99659 6.14845 ! 15.25000 15.17448 717.46269 3.27462 ! 15.25500 15.11764 1303.50519 8.32704 ! 15.26000 15.44189 -1724.29127 7.27507 ! 15.26500 15.24813 159.76136 3.36375 ! 15.27000 15.09791 1628.01209 7.83318 ! 15.27500 15.42378 -1405.95989 8.38831 ! 15.28000 15.31846 -363.05860 3.96577 ! 15.28500 15.09796 1763.82719 7.46769 ! 15.29000 15.39762 -1013.79712 9.34276 ! 15.29500 15.38829 -877.83179 4.61369 ! 15.30000 15.11666 1723.38545 6.72758 ! 15.30500 15.35006 -423.13305 9.97821 ! 15.31000 15.45448 -1355.24764 5.53225 ! 15.31500 15.15401 1508.51568 5.91542 ! 15.32000 15.29521 232.02973 10.26679 ! 15.32500 15.50263 -1660.84801 6.69474 ! 15.33000 15.21057 1115.49019 5.33135 ! 15.33500 15.24883 803.93616 10.12991 ! 15.34000 15.51945 -1672.45166 7.95863 ! 15.34500 15.28561 552.89511 5.15973 ! 15.35000 15.21414 1263.46755 9.70064 ! 15.35500 15.51227 -1461.04038 9.20671 ! 15.36000 15.37070 -99.31383 5.30582 ! 15.36500 15.20225 1508.67497 8.82923 ! 15.37000 15.48208 -1037.90121 10.00616 ! 15.37500 15.45190 -711.36423 5.63300 ! 15.38000 15.21610 1514.47359 7.64077 ! 15.38500 15.43624 -472.97253 10.24452 ! 15.39000 15.51718 -1172.56326 6.13068 ! 15.39500 15.25271 1310.52042 6.47558 ! 15.40000 15.38373 149.68945 10.12610 ! 15.40500 15.56015 -1425.86561 6.93566 ! 15.41000 15.30782 938.01161 5.71603 ! 15.41500 15.33613 723.20997 9.86908 ! 15.42000 15.57632 -1431.89725 8.09736 ! 15.42500 15.38138 399.13800 5.51546 ! 15.43000 15.30276 1162.93103 9.42064 ! 15.43500 15.56588 -1194.88921 9.34074 ! 15.44000 15.46721 -248.19012 5.73304 ! 15.44500 15.29389 1376.64877 8.55419 ! 15.45000 15.52906 -719.44849 10.19719 ! 15.45500 15.54400 -809.05540 6.37593 ! 15.46000 15.31268 1337.66877 7.69746 ! 15.46500 15.47269 -69.77284 10.86720 ! 15.47000 15.60587 -1230.97476 7.61533 ! 15.47500 15.36635 983.28018 6.99610 ! 15.48000 15.41792 561.23859 10.85739 ! 15.48500 15.63318 -1338.06488 8.91533 ! 15.49000 15.44849 374.38532 6.50613 ! 15.49500 15.37625 1069.97418 10.11703 ! 15.50000 15.62946 -1165.10252 9.87921 ! 15.50500 15.53968 -311.81721 6.18691 ! 15.51000 15.36581 1294.85354 8.64450 ! 15.51500 15.58694 -645.28854 10.26841 ! 15.52000 15.62075 -902.71961 6.39839 ! 15.52500 15.39476 1165.63935 7.05569 ! 15.53000 15.52176 73.64458 10.15390 ! 15.53500 15.67288 -1231.31167 7.25973 ! 15.54000 15.46175 698.03187 5.92653 ! 15.54500 15.45649 788.64320 9.64322 ! 15.55000 15.68272 -1181.23303 8.66175 ! 15.55500 15.55331 15.00359 5.74617 ! 15.56000 15.42847 1167.94461 8.70354 ! 15.56500 15.65201 -771.80072 9.69390 ! 15.57000 15.63962 -616.86686 6.22223 ! 15.57500 15.44337 1164.88284 7.59227 ! 15.58000 15.59512 -133.69338 10.17025 ! 15.58500 15.70448 -1054.97831 7.19857 ! 15.59000 15.49741 816.67792 6.60282 ! 15.59500 15.52942 577.77896 10.08896 ! 15.60000 15.72954 -1139.95977 8.68351 ! 15.60500 15.58345 189.43588 6.30720 ! 15.61000 15.49238 1032.74218 9.36264 ! 15.61500 15.70462 -785.95671 9.97961 ! 15.62000 15.67840 -511.54435 6.73585 ! 15.62500 15.49657 1123.79065 8.26647 ! 15.63000 15.64982 -173.22847 10.64288 ! 15.63500 15.75113 -1013.84618 7.67519 ! 15.64000 15.54636 816.51344 7.18186 ! 15.64500 15.57683 593.73207 10.70747 ! 15.65000 15.77583 -1094.74495 9.45494 ! 15.65500 15.63855 142.94915 7.07545 ! 15.66000 15.53628 1073.90595 10.11759 ! 15.66500 15.74561 -698.90145 11.05510 ! 15.67000 15.73700 -580.20179 7.85734 ! 15.67500 15.54863 1093.11615 9.13963 ! 15.68000 15.67802 17.10019 11.91517 ! 15.68500 15.81316 -1106.03942 9.19282 ! 15.69000 15.61834 617.72128 7.97202 ! 15.69500 15.60490 775.76164 11.45573 ! 15.70000 15.82372 -1063.99838 10.73514 ! 15.70500 15.72277 -152.62670 7.69358 ! 15.71000 15.57765 1135.55932 10.15091 ! 15.71500 15.76787 -453.10162 11.85705 ! 15.72000 15.81812 -839.94243 8.62444 ! 15.72500 15.61196 966.47421 8.94077 ! 15.73000 15.69281 317.63232 12.15104 ! 15.73500 15.86512 -1109.95240 10.17024 ! 15.74000 15.70683 282.63870 8.10195 ! 15.74500 15.63372 947.01573 11.17609 ! 15.75000 15.84218 -783.54687 11.58476 ! 15.75500 15.81286 -491.20004 8.39789 ! 15.76000 15.63481 1061.60804 9.82391 ! 15.76500 15.76549 -4.13776 12.46759 ! 15.77000 15.88954 -1011.35003 9.92887 ! 15.77500 15.70727 572.31336 8.83128 ! 15.78000 15.68810 775.61258 12.20109 ! 15.78500 15.89193 -901.39213 11.88664 ! 15.79000 15.81857 -240.57555 9.03173 ! 15.79500 15.66980 1052.92106 11.06259 ! 15.80000 15.82630 -220.95329 13.14251 ! 15.80500 15.91252 -902.09847 10.33488 ! 15.81000 15.72224 735.44563 9.91825 ! 15.81500 15.74574 579.72811 13.20618 ! 15.82000 15.93351 -948.92626 12.28319 ! 15.82500 15.83266 -63.93048 9.75104 ! 15.83000 15.70431 1048.23587 12.21181 ! 15.83500 15.88475 -414.43435 13.79631 ! 15.84000 15.93573 -796.43552 10.76914 ! 15.84500 15.74067 866.99654 10.94554 ! 15.85000 15.79458 459.97972 14.26298 ! 15.85500 15.97378 -984.70169 12.95117 ! 15.86000 15.84607 115.37201 10.77785 ! 15.86500 15.74082 1026.97217 13.63371 ! 15.87000 15.92629 -464.98120 15.03869 ! 15.87500 15.95702 -676.66873 12.18456 ! 15.88000 15.77306 881.16918 12.69581 ! 15.88500 15.84199 353.94843 15.78361 ! 15.89000 16.00542 -948.71633 14.29669 ! 15.89500 15.87826 137.44090 12.26850 ! 15.90000 15.78830 915.94053 14.90195 ! 15.90500 15.96819 -517.53279 15.89797 ! 15.91000 15.99676 -709.69135 12.82991 ! 15.91500 15.81360 828.42049 13.12674 ! 15.92000 15.87999 326.49219 16.01402 ! 15.92500 16.04550 -982.03667 14.37516 ! 15.93000 15.91676 107.75286 12.18945 ! 15.93500 15.81685 960.54638 14.86019 ! 15.94000 16.00026 -489.30197 16.03831 ! 15.94500 16.03082 -696.00938 13.07503 ! 15.95000 15.84390 859.40002 13.48350 ! 15.95500 15.91066 358.68715 16.52872 ! 15.96000 16.07634 -939.98681 15.07547 ! 15.96500 15.95571 74.95701 12.91290 ! 15.97000 15.85497 927.12240 15.41810 ! 15.97500 16.02197 -378.13683 16.79056 ! 15.98000 16.06608 -692.04459 14.11511 ! 15.98500 15.89486 723.84934 14.19462 ! 15.99000 15.93332 454.57016 17.14067 ! 15.99500 16.10241 -860.31527 16.12631 ! 16.00000 16.00434 -34.71618 13.88873 ! 16.00500 15.88870 929.24958 16.12506 ! 16.01000 16.04346 -267.02390 17.78062 ! 16.01500 16.11150 -769.11296 15.19028 ! 16.02000 15.94470 599.41271 14.76603 ! 16.02500 15.95566 551.23872 17.64266 ! 16.03000 16.13049 -797.86999 17.02608 ! 16.03500 16.06582 -244.43459 14.42032 ! 16.04000 15.92616 901.63165 16.06331 ! 16.04500 16.05951 -114.75578 18.03050 ! 16.05000 16.15492 -828.88829 15.67139 ! 16.05500 15.99875 443.82783 14.70874 ! 16.06000 15.97340 682.44024 17.52441 ! 16.06500 16.15083 -675.49748 17.54177 ! 16.07000 16.11915 -386.32060 14.88722 ! 16.07500 15.97269 803.17207 15.92935 ! 16.08000 16.07075 72.54746 18.11865 ! 16.08500 16.19144 -833.41317 16.21649 ! 16.09000 16.06518 194.06131 14.61811 ! 16.09500 16.00142 730.83791 16.93035 ! 16.10000 16.16245 -487.08229 17.53974 ! 16.10500 16.18086 -590.93327 14.84471 ! 16.11000 16.02546 657.73652 15.01171 ! 16.11500 16.07280 327.91457 17.47584 ! 16.12000 16.21987 -774.97605 16.35819 ! 16.12500 16.13260 -58.92562 14.27343 ! 16.13000 16.03077 768.04040 16.04622 ! 16.13500 16.15842 -181.06669 17.51365 ! 16.14000 16.22995 -694.40524 15.32497 ! 16.14500 16.09491 386.21491 14.55450 ! 16.15000 16.07326 590.89365 16.99727 ! 16.15500 16.22391 -529.91157 17.14973 ! 16.16000 16.20520 -347.14065 14.95709 ! 16.16500 16.07456 693.66181 15.82340 ! 16.17000 16.14565 186.52604 18.02387 ! 16.17500 16.26512 -689.38646 16.76672 ! 16.18000 16.17333 50.97913 15.17070 ! 16.18500 16.09808 663.20245 16.95615 ! 16.19000 16.22513 -267.67335 17.94497 ! 16.19500 16.27534 -611.36066 15.74739 ! 16.20000 16.14717 401.49292 15.22272 ! 16.20500 16.14539 452.41255 17.35748 ! 16.21000 16.27831 -517.81325 17.19398 ! 16.21500 16.25199 -280.04480 15.19934 ! 16.22000 16.13446 646.68039 16.11593 ! 16.22500 16.20074 183.14459 18.19049 ! 16.23000 16.30748 -584.16600 17.18793 ! 16.23500 16.22651 63.93347 15.88735 ! 16.24000 16.15127 667.28314 17.71540 ! 16.24500 16.26729 -167.42849 18.96503 ! 16.25000 16.32428 -557.06672 17.15379 ! 16.25500 16.21365 309.71758 16.53542 ! 16.26000 16.19725 469.37587 18.48315 ! 16.26500 16.32514 -449.28251 18.53339 ! 16.27000 16.32293 -394.86609 16.42302 ! 16.27500 16.20855 495.08175 16.67356 ! 16.28000 16.25220 206.84701 18.42838 ! 16.28500 16.36323 -581.24021 17.49239 ! 16.29000 16.30595 -118.35662 15.74340 ! 16.29500 16.22359 529.12030 16.77031 ! 16.30000 16.30911 -67.40385 17.92460 ! 16.30500 16.38044 -557.50266 16.36234 ! 16.31000 16.29197 133.08767 15.30130 ! 16.31500 16.25246 460.93282 16.78635 ! 16.32000 16.35337 -245.61909 17.32463 ! 16.32500 16.38116 -412.77044 15.67866 ! 16.33000 16.28421 336.10306 15.48699 ! 16.33500 16.28453 369.95588 17.25214 ! 16.34000 16.39082 -371.97518 17.24709 ! 16.34500 16.37616 -227.78130 15.74770 ! 16.35000 16.28642 464.15992 16.33865 ! 16.35500 16.32895 189.89599 17.97379 ! 16.36000 16.42530 -475.39109 17.26005 ! 16.36500 16.37746 -90.55712 15.84518 ! 16.37000 16.30182 494.99927 16.85628 ! 16.37500 16.37840 -24.63359 18.03220 ! 16.38000 16.44496 -470.31976 16.79481 ! 16.38500 16.36563 140.07869 15.96921 ! 16.39000 16.32962 435.95660 17.40930 ! 16.39500 16.42349 -205.41143 17.98566 ! 16.40000 16.44833 -347.94877 16.60226 ! 16.40500 16.36653 276.59291 16.42387 ! 16.41000 16.36870 296.50728 17.85662 ! 16.41500 16.45662 -298.44581 17.85178 ! 16.42000 16.45124 -223.64843 16.54654 ! 16.42500 16.37586 351.33251 16.86575 ! 16.43000 16.40107 206.55362 18.26047 ! 16.43500 16.48271 -340.17976 17.92640 ! 16.44000 16.45184 -84.33181 16.86512 ! 16.44500 16.38693 412.89500 17.68653 ! 16.45000 16.43891 78.73163 18.91560 ! 16.45500 16.50462 -351.79981 18.23293 ! 16.46000 16.45684 22.38589 17.40939 ! 16.46500 16.41224 373.00622 18.39787 ! 16.47000 16.47751 -53.00630 19.19787 ! 16.47500 16.52095 -323.96806 18.25544 ! 16.48000 16.46409 112.02827 17.72559 ! 16.48500 16.43472 353.48842 18.88938 ! 16.49000 16.50404 -98.55397 19.52671 ! 16.49500 16.53201 -259.42544 18.63177 ! 16.50000 16.47155 199.13676 18.48104 ! 16.50500 16.46296 293.83708 19.71348 ! 16.51000 16.53416 -168.62850 20.02650 ! 16.51500 16.54974 -242.15213 18.99955 ! 16.52000 16.48926 213.95431 18.92905 ! 16.52500 16.48917 249.00308 20.08645 ! 16.53000 16.55711 -188.11375 20.23867 ! 16.53500 16.55936 -168.78317 19.34643 ! 16.54000 16.50009 276.18818 19.61494 ! 16.54500 16.51360 216.96697 20.84783 ! 16.55000 16.58303 -227.87786 20.82055 ! 16.55500 16.56980 -101.98717 19.99589 ! 16.56000 16.51733 293.54571 20.47479 ! 16.56500 16.54233 155.71783 21.59794 ! 16.57000 16.60597 -246.77742 21.37030 ! 16.57500 16.58829 -91.02531 20.52579 ! 16.58000 16.54025 271.87810 20.97792 ! 16.58500 16.56983 103.59777 21.91661 ! 16.59000 16.62000 -204.63282 21.66402 ! 16.59500 16.60322 -55.97305 21.01251 ! 16.60000 16.56562 233.75110 21.45695 ! 16.60500 16.59274 83.22962 22.24940 ! 16.61000 16.63920 -197.98166 21.96252 ! 16.61500 16.61802 -20.46480 21.41641 ! 16.62000 16.58403 243.14826 21.97312 ! 16.62500 16.61467 69.73553 22.75533 ! 16.63000 16.66021 -203.63203 22.42059 ! 16.63500 16.63708 -13.96787 21.87659 ! 16.64000 16.60247 252.18616 22.47213 ! 16.64500 16.63794 47.36397 23.22101 ! 16.65000 16.67934 -196.60591 22.84790 ! 16.65500 16.65301 13.33859 22.38973 ! 16.66000 16.62137 258.01864 23.06813 ! 16.66500 16.65643 57.15664 23.85606 ! 16.67000 16.70023 -201.36229 23.49555 ! 16.67500 16.66958 36.04939 23.08227 ! 16.68000 16.63882 273.43080 23.85597 ! 16.68500 16.67913 38.95048 24.63692 ! 16.69000 16.72144 -208.10602 24.21403 ! 16.69500 16.69157 22.65403 23.75040 ! 16.70000 16.66013 263.12920 24.46486 ! 16.70500 16.69919 38.29645 25.21843 ! 16.71000 16.74068 -201.85838 24.80952 ! 16.71500 16.71270 15.12057 24.34268 ! 16.72000 16.68326 241.00266 24.98298 ! 16.72500 16.72262 15.60780 25.62451 ! 16.73000 16.76521 -230.30605 25.08776 ! 16.73500 16.73655 -10.11929 24.48670 ! 16.74000 16.70524 226.63446 25.02799 ! 16.74500 16.74439 3.97432 25.60451 ! 16.75000 16.78549 -230.65610 25.03781 ! 16.75500 16.75582 -5.32656 24.44785 ! 16.76000 16.72365 235.55882 25.02343 ! 16.76500 16.76009 31.79951 25.69183 ! 16.77000 16.80262 -210.75322 25.24444 ! 16.77500 16.77690 -12.25073 24.68693 ! 16.78000 16.74412 231.09235 25.23404 ! 16.78500 16.78076 27.29094 25.87999 ! 16.79000 16.82033 -194.72539 25.46141 ! 16.79500 16.79715 -13.80647 24.94008 ! 16.80000 16.76411 229.68211 25.47977 ! 16.80500 16.79108 88.96590 26.27639 ! 16.81000 16.83991 -190.84421 26.02169 ! 16.81500 16.81985 -30.86313 25.46742 ! 16.82000 16.77991 254.96469 26.02768 ! 16.82500 16.80855 104.48560 26.92630 ! 16.83000 16.85963 -187.87715 26.71782 ! 16.83500 16.84452 -60.28830 26.09741 ! 16.84000 16.80459 223.80112 26.50619 ! 16.84500 16.82627 118.19877 27.36119 ! 16.85000 16.88081 -194.08466 27.17148 ! 16.85500 16.87400 -119.53982 26.38742 ! 16.86000 16.82601 213.47167 26.62225 ! 16.86500 16.84108 149.99210 27.53091 ! 16.87000 16.89545 -159.28970 27.50766 ! 16.87500 16.89206 -106.60158 26.84293 ! 16.88000 16.85216 173.70309 27.01069 ! 16.88500 16.86138 147.15166 27.81282 ! 16.89000 16.91332 -145.03822 27.81811 ! 16.89500 16.91862 -146.66555 27.08885 ! 16.90000 16.87271 169.20292 27.14519 ! 16.90500 16.87221 202.99791 28.07569 ! 16.91000 16.92584 -97.89202 28.33846 ! 16.91500 16.94610 -191.88544 27.61402 ! 16.92000 16.90052 119.97617 27.43424 ! 16.92500 16.88554 242.70412 28.34094 ! 16.93000 16.93568 -34.87788 28.86051 ! 16.93500 16.96544 -186.56851 28.30689 ! 16.94000 16.93070 56.92069 27.98277 ! 16.94500 16.90964 216.05527 28.66521 ! 16.95000 16.95068 -4.17438 29.19492 ! 16.95500 16.98988 -212.44564 28.65336 ! 16.96000 16.96224 -13.62226 28.08820 ! 16.96500 16.92922 217.17823 28.59709 ! 16.97000 16.96310 41.84106 29.24463 ! 16.97500 17.00447 -178.27811 28.90354 ! 16.98000 16.98483 -29.17348 28.38491 ! 16.98500 16.94809 222.58966 28.86845 ! 16.99000 16.96525 148.96608 29.79734 ! 16.99500 17.01456 -117.54196 29.87590 ! 17.00000 17.01868 -112.10862 29.30178 ! 17.00500 16.97422 184.37649 29.48245 ! 17.01000 16.97506 208.91287 30.46567 ! 17.01500 17.03262 -105.17049 30.72502 ! 17.02000 17.05251 -193.77554 29.97766 ! 17.02500 17.00660 109.50897 29.76699 ! 17.03000 16.99081 232.78467 30.62273 ! 17.03500 17.04282 -46.37349 31.08875 ! 17.04000 17.07511 -207.83380 30.45324 ! 17.04500 17.03280 72.10822 30.11392 ! 17.05000 16.99978 296.29663 31.03493 ! 17.05500 17.04473 60.51651 31.92697 ! 17.06000 17.09257 -191.51883 31.59946 ! 17.06500 17.06689 -11.11760 31.09287 ! 17.07000 17.02670 253.75327 31.69946 ! 17.07500 17.05279 129.90364 32.65860 ! 17.08000 17.11018 -176.27267 32.54268 ! 17.08500 17.11091 -151.06455 31.72434 ! 17.09000 17.06285 158.02279 31.74173 ! 17.09500 17.05914 208.32732 32.65761 ! 17.10000 17.12321 -134.59231 32.84195 ! 17.10500 17.14645 -240.02401 31.90540 ! 17.11000 17.09880 64.72210 31.46715 ! 17.11500 17.07685 220.13622 32.17930 ! 17.12000 17.12777 -44.73270 32.61780 ! 17.12500 17.17129 -266.17813 31.84053 ! 17.13000 17.13751 -43.13436 31.06725 ! 17.13500 17.09599 223.50887 31.51818 ! 17.14000 17.13069 53.22626 32.21002 ! 17.14500 17.18832 -247.32978 31.72476 ! 17.15000 17.17579 -146.98810 30.73897 ! 17.15500 17.12433 174.48489 30.80771 ! 17.16000 17.12938 173.91151 31.67870 ! 17.16500 17.18693 -124.33942 31.80263 ! 17.17000 17.20363 -190.36522 31.01587 ! 17.17500 17.15505 112.72380 30.82176 ! 17.18000 17.13585 248.98564 31.72604 ! 17.18500 17.18806 -17.22742 32.30543 ! 17.19000 17.22946 -221.76482 31.70795 ! 17.19500 17.20043 -30.48637 31.07732 ! 17.20000 17.15950 226.81688 31.56815 ! 17.20500 17.19203 72.48111 32.31640 ! 17.21000 17.25093 -228.40877 31.92658 ! 17.21500 17.24739 -180.39141 30.90458 ! 17.22000 17.19358 146.90450 30.82086 ! 17.22500 17.19194 183.46069 31.64677 ! 17.23000 17.25139 -118.50768 31.80915 ! 17.23500 17.27648 -229.41068 30.93936 ! 17.24000 17.22903 60.57481 30.51727 ! 17.24500 17.19993 248.35591 31.28960 ! 17.25000 17.24501 27.46891 31.97916 ! 17.25500 17.29840 -238.24466 31.45222 ! 17.26000 17.27773 -97.13715 30.61376 ! 17.26500 17.22694 208.16188 30.89133 ! 17.27000 17.24407 141.57024 31.76566 ! 17.27500 17.30136 -143.64337 31.76047 ! 17.28000 17.30799 -152.26765 31.02070 ! 17.28500 17.26114 129.58656 30.96399 ! 17.29000 17.24698 233.18832 31.87093 ! 17.29500 17.29547 -2.54152 32.44755 ! 17.30000 17.33025 -163.34217 32.03284 ! 17.30500 17.30069 23.22313 31.68254 ! 17.31000 17.27179 205.55331 32.25448 ! 17.31500 17.30112 74.55921 32.95476 ! 17.32000 17.34954 -158.33766 32.74532 ! 17.32500 17.34505 -107.26709 32.08131 ! 17.33000 17.30876 113.40009 32.09664 ! 17.33500 17.31321 116.14144 32.67049 ! 17.34000 17.35768 -94.06452 32.72568 ! 17.34500 17.37431 -155.62389 32.10146 ! 17.35000 17.34694 16.22509 31.75297 ! 17.35500 17.33098 127.04008 32.11113 ! 17.36000 17.35695 16.10147 32.46898 ! 17.36500 17.38640 -112.80073 32.22723 ! 17.37000 17.37646 -33.97954 31.86028 ! 17.37500 17.35381 111.26649 32.05350 ! 17.38000 17.35660 122.62818 32.63824 ! 17.38500 17.39118 -32.34358 32.86395 ! 17.39000 17.40733 -90.45147 32.55696 ! 17.39500 17.38915 30.50052 32.40708 ! 17.40000 17.37153 148.04735 32.85345 ! 17.40500 17.39684 42.33695 33.32941 ! 17.41000 17.43135 -110.56893 33.15883 ! 17.41500 17.42475 -50.40590 32.75640 ! 17.42000 17.40170 94.45192 32.86651 ! 17.42500 17.40672 94.12313 33.33795 ! 17.43000 17.43965 -49.60070 33.44926 ! 17.43500 17.45635 -109.54147 33.05140 ! 17.44000 17.43906 4.80050 32.78955 ! 17.44500 17.42586 97.81543 33.04609 ! 17.45000 17.44787 10.87936 33.31783 ! 17.45500 17.47456 -99.56857 33.09610 ! 17.46000 17.47686 -85.62997 32.63311 ! 17.46500 17.45810 34.96474 32.50644 ! 17.47000 17.45333 84.33616 32.80470 ! 17.47500 17.47754 -12.84679 32.98342 ! 17.48000 17.50086 -105.12565 32.68849 ! 17.48500 17.49007 -25.49677 32.36193 ! 17.49000 17.46855 107.68654 32.56741 ! 17.49500 17.47355 107.48231 33.10533 ! 17.50000 17.50769 -38.46474 33.27787 ! 17.50500 17.52187 -84.16278 32.97130 ! 17.51000 17.50217 38.96907 32.85832 ! 17.51500 17.49000 124.26483 33.26640 ! 17.52000 17.50979 50.62917 33.70364 ! 17.52500 17.54176 -82.94055 33.62286 ! 17.53000 17.54448 -71.51797 33.23671 ! 17.53500 17.52502 49.18916 33.18089 ! 17.54000 17.51858 105.37713 33.56731 ! 17.54500 17.54372 6.27564 33.84644 ! 17.55000 17.56975 -96.75191 33.62025 ! 17.55500 17.56203 -34.36389 33.29246 ! 17.56000 17.54676 64.61450 33.36809 ! 17.56500 17.54842 80.75775 33.73152 ! 17.57000 17.57566 -27.52896 33.86459 ! 17.57500 17.59347 -89.57024 33.57184 ! 17.58000 17.58200 -9.69354 33.32368 ! 17.58500 17.56166 112.72991 33.58127 ! 17.59000 17.57022 95.33914 34.10144 ! 17.59500 17.59819 -15.34909 34.30142 ! 17.60000 17.61270 -60.98325 34.11059 ! 17.60500 17.60231 12.89194 33.99036 ! 17.61000 17.58845 103.02174 34.28014 ! 17.61500 17.60059 68.75558 34.70959 ! 17.62000 17.62977 -46.48267 34.76527 ! 17.62500 17.64186 -80.07449 34.44888 ! 17.63000 17.63134 -6.34238 34.23284 ! 17.63500 17.61875 76.84906 34.40910 ! 17.64000 17.62952 49.48690 34.72494 ! 17.64500 17.65210 -33.42861 34.76509 ! 17.65000 17.66039 -48.85378 34.55938 ! 17.65500 17.64596 42.41437 34.54328 ! 17.66000 17.63846 100.78481 34.90128 ! 17.66500 17.65966 24.94243 35.21560 ! 17.67000 17.68210 -56.39823 35.13696 ! 17.67500 17.68569 -49.71308 34.87168 ! 17.68000 17.67724 12.80019 34.77940 ! 17.68500 17.66979 70.43394 34.98748 ! 17.69000 17.68477 24.14396 35.22393 ! 17.69500 17.70492 -45.71971 35.16999 ! 17.70000 17.70811 -37.29787 34.96245 ! 17.70500 17.69898 27.62304 34.93826 ! 17.71000 17.69806 54.66973 35.14399 ! 17.71500 17.71074 19.44846 35.32929 ! 17.72000 17.73036 -47.24815 35.25979 ! 17.72500 17.73802 -59.23007 34.99359 ! 17.73000 17.73029 -1.31621 34.84223 ! 17.73500 17.72747 34.09491 34.92417 ! 17.74000 17.74289 -13.05787 34.97677 ! 17.74500 17.76454 -88.10688 34.72385 ! 17.75000 17.76658 -74.60227 34.31708 ! 17.75500 17.75478 0.98080 34.13303 ! 17.76000 17.75428 25.63532 34.19957 ! 17.76500 17.77189 -30.81304 34.18662 ! 17.77000 17.79193 -97.81360 33.86506 ! 17.77500 17.78888 -61.78229 33.46607 ! 17.78000 17.77211 35.02358 33.39917 ! 17.78500 17.77523 43.26953 33.59490 ! 17.79000 17.79920 -40.67253 33.60139 ! 17.79500 17.82036 -111.85354 33.22008 ! 17.80000 17.81439 -63.32490 32.78213 ! 17.80500 17.79703 34.99547 32.71131 ! 17.81000 17.79780 53.42755 32.93237 ! 17.81500 17.82199 -30.56019 32.98954 ! 17.82000 17.84111 -92.04655 32.68302 ! 17.82500 17.83671 -50.95338 32.32552 ! 17.83000 17.81609 60.38134 32.34909 ! 17.83500 17.81443 89.08783 32.72276 ! 17.84000 17.83773 9.79944 32.96998 ! 17.84500 17.86083 -68.21479 32.82394 ! 17.85000 17.86133 -48.72952 32.53158 ! 17.85500 17.83963 65.93319 32.57459 ! 17.86000 17.83265 117.07213 33.03210 ! 17.86500 17.85631 37.10347 33.41754 ! 17.87000 17.88859 -79.21178 33.31227 ! 17.87500 17.89132 -69.37662 32.94080 ! 17.88000 17.86543 61.75731 32.92175 ! 17.88500 17.85571 123.91731 33.38594 ! 17.89000 17.88262 31.14848 33.77360 ! 17.89500 17.91571 -87.20272 33.63347 ! 17.90000 17.91719 -72.17935 33.23501 ! 17.90500 17.88859 68.74211 33.22642 ! 17.91000 17.87543 144.50201 33.75953 ! 17.91500 17.90173 55.33949 34.25913 ! 17.92000 17.93553 -64.61194 34.23595 ! 17.92500 17.94154 -68.64880 33.90280 ! 17.93000 17.91527 60.99436 33.88366 ! 17.93500 17.90070 141.66470 34.39031 ! 17.94000 17.92158 75.89089 34.93420 ! 17.94500 17.95854 -55.64650 34.98481 ! 17.95000 17.97043 -83.74903 34.63632 ! 17.95500 17.95142 14.64156 34.46355 ! 17.96000 17.92871 127.66784 34.81933 ! 17.96500 17.94211 93.15871 35.37139 ! 17.97000 17.98150 -46.68448 35.48758 ! 17.97500 18.00017 -101.93195 35.11604 ! 17.98000 17.98082 -3.32151 34.85291 ! 17.98500 17.95359 126.58266 35.16106 ! 17.99000 17.96369 105.75328 35.74190 ! 17.99500 17.99899 -16.00690 35.96626 ! 18.00000 18.02907 -116.29746 35.63550 ! 18.00500 18.02129 -65.00062 35.18226 ! 18.01000 17.99489 60.15254 35.17014 ! 18.01500 17.98839 105.62457 35.58458 ! 18.02000 18.01516 19.16016 35.89654 ! 18.02500 18.04544 -80.75226 35.74256 ! 18.03000 18.04707 -67.26391 35.37252 ! 18.03500 18.02426 42.22181 35.30992 ! 18.04000 18.00468 138.43861 35.76157 ! 18.04500 18.01616 112.76136 36.38957 ! 18.05000 18.04898 3.98401 36.68143 ! 18.05500 18.06862 -52.98265 36.55893 ! 18.06000 18.05960 1.55645 36.43037 ! 18.06500 18.03896 100.76000 36.68616 ! 18.07000 18.04687 89.28107 37.16126 ! 18.07500 18.08205 -27.15370 37.31658 ! 18.08000 18.10917 -112.02780 36.96863 ! 18.08500 18.10060 -59.75393 36.53917 ! 18.09000 18.07536 55.92214 36.52959 ! 18.09500 18.06886 99.57580 36.91834 ! 18.10000 18.09045 36.28094 37.25798 ! 18.10500 18.11587 -41.18766 37.24571 ! 18.11000 18.11499 -18.85806 37.09560 ! 18.11500 18.09760 65.58453 37.21242 ! 18.12000 18.08864 117.92415 37.67119 ! 18.12500 18.10353 80.51270 38.16728 ! 18.13000 18.13055 -2.06482 38.36340 ! 18.13500 18.14268 -28.64497 38.28662 ! 18.14000 18.13337 24.65919 38.27666 ! 18.14500 18.12023 91.90261 38.56806 ! 18.15000 18.12702 85.03212 39.01040 ! 18.15500 18.15022 17.62488 39.26704 ! 18.16000 18.16628 -23.11090 39.25333 ! 18.16500 18.16417 3.05546 39.20319 ! 18.17000 18.15472 55.91321 39.35061 ! 18.17500 18.15580 70.07816 39.66559 ! 18.18000 18.17415 21.28585 39.89400 ! 18.18500 18.19616 -40.49545 39.84598 ! 18.19000 18.20611 -58.33351 39.59890 ! 18.19500 18.20133 -22.84534 39.39596 ! 18.20000 18.19277 26.02673 39.40391 ! 18.20500 18.19385 40.02151 39.56903 ! 18.21000 18.21319 -11.43346 39.64050 ! 18.21500 18.23361 -66.43463 39.44583 ! 18.22000 18.23309 -46.60197 39.16324 ! 18.22500 18.22081 14.87795 39.08393 ! 18.23000 18.20949 72.60698 39.30264 ! 18.23500 18.21704 63.39011 39.64263 ! 18.24000 18.24174 -6.10926 39.78584 ! 18.24500 18.25875 -48.25798 39.64992 ! 18.25000 18.25306 -10.71567 39.50248 ! 18.25500 18.23895 56.02820 39.61577 ! 18.26000 18.23983 70.17685 39.93128 ! 18.26500 18.25852 22.49199 40.16295 ! 18.27000 18.27946 -32.73074 40.13735 ! 18.27500 18.28445 -32.60266 39.97402 ! 18.28000 18.27110 30.61334 39.96905 ! 18.28500 18.26348 73.81018 40.23011 ! 18.29000 18.27214 61.07781 40.56733 ! 18.29500 18.29289 7.19842 40.73802 ! 18.30000 18.30822 -27.96066 40.68611 ! 18.30500 18.30517 -0.57900 40.61476 ! 18.31000 18.29267 58.58268 40.75977 ! 18.31500 18.29313 73.71063 41.09050 ! 18.32000 18.31156 28.35340 41.34566 ! 18.32500 18.33117 -20.66825 41.36488 ! 18.33000 18.33453 -15.14008 41.27536 ! 18.33500 18.32457 34.72331 41.32431 ! 18.34000 18.31479 83.70570 41.62039 ! 18.34500 18.32048 81.16778 42.03257 ! 18.35000 18.34532 15.43855 42.27409 ! 18.35500 18.36647 -37.74981 42.21831 ! 18.36000 18.36603 -19.79332 42.07445 ! 18.36500 18.34759 56.93762 42.16731 ! 18.37000 18.33468 115.15950 42.59755 ! 18.37500 18.34277 104.75555 43.14734 ! 18.38000 18.37540 14.91615 43.44652 ! 18.38500 18.39826 -42.82968 43.37674 ! 18.39000 18.39177 -5.71172 43.25538 ! 18.39500 18.37341 69.30035 43.41435 ! 18.40000 18.36767 103.46842 43.84628 ! 18.40500 18.38974 48.68466 44.22666 ! 18.41000 18.42200 -38.15705 44.25298 ! 18.41500 18.43542 -64.72955 43.99576 ! 18.42000 18.42378 -11.93061 43.80411 ! 18.42500 18.40072 76.47061 43.96546 ! 18.43000 18.39520 109.26582 44.42980 ! 18.43500 18.41993 47.17894 44.82091 ! 18.44000 18.45496 -46.67434 44.82218 ! 18.44500 18.47013 -78.14846 44.51012 ! 18.45000 18.45485 -15.02679 44.27718 ! 18.45500 18.43118 73.61286 44.42365 ! 18.46000 18.42794 98.74731 44.85455 ! 18.46500 18.45297 36.93626 45.19376 ! 18.47000 18.48477 -45.19899 45.17310 ! 18.47500 18.49519 -61.56847 44.90618 ! 18.48000 18.47935 1.98056 44.75721 ! 18.48500 18.45476 91.62532 44.99122 ! 18.49000 18.44892 124.06036 45.53044 ! 18.49500 18.47222 68.55897 46.01199 ! 18.50000 18.50939 -28.17084 46.11296 ! 18.50500 18.53078 -77.09493 45.84979 ! 18.51000 18.52449 -43.18380 45.54910 ! 18.51500 18.50144 40.27150 45.54182 ! 18.52000 18.48642 99.40188 45.89100 ! 18.52500 18.50038 72.63628 46.32109 ! 18.53000 18.53438 -12.86674 46.47052 ! 18.53500 18.55968 -72.30359 46.25759 ! 18.54000 18.55121 -32.72018 45.99503 ! 18.54500 18.52717 51.87361 46.04292 ! 18.55000 18.51174 110.95869 46.45000 ! 18.55500 18.52394 89.75556 46.95178 ! 18.56000 18.56225 -6.48393 47.15996 ! 18.56500 18.59659 -90.65434 46.91712 ! 18.57000 18.59520 -72.07201 46.51030 ! 18.57500 18.56831 19.06062 46.37777 ! 18.58000 18.54318 104.56070 46.68683 ! 18.58500 18.54453 114.51664 47.23452 ! 18.59000 18.57744 35.42641 47.60938 ! 18.59500 18.61512 -56.54539 47.55658 ! 18.60000 18.62598 -72.75796 47.23332 ! 18.60500 18.60327 4.82612 47.06349 ! 18.61000 18.57566 95.47817 47.31425 ! 18.61500 18.57349 114.97165 47.84038 ! 18.62000 18.60758 34.26813 48.21348 ! 18.62500 18.65315 -77.40142 48.10564 ! 18.63000 18.67330 -118.65174 47.61551 ! 18.63500 18.65580 -56.77412 47.17694 ! 18.64000 18.61962 55.44134 47.17361 ! 18.64500 18.60157 117.68676 47.60643 ! 18.65000 18.61884 84.13130 48.11098 ! 18.65500 18.66060 -15.06308 48.28365 ! 18.66000 18.69024 -81.04869 48.04337 ! 18.66500 18.69049 -68.04881 47.67063 ! 18.67000 18.66571 11.41615 47.52904 ! 18.67500 18.64082 90.58773 47.78405 ! 18.68000 18.64825 83.80689 48.22004 ! 18.68500 18.68413 2.29302 48.43529 ! 18.69000 18.71641 -69.19949 48.26802 ! 18.69500 18.71812 -60.33783 47.94418 ! 18.70000 18.69010 25.74597 47.85770 ! 18.70500 18.65698 124.37502 48.23300 ! 18.71000 18.65317 146.62012 48.91049 ! 18.71500 18.68260 83.26960 49.48522 ! 18.72000 18.72567 -14.51713 49.65710 ! 18.72500 18.75352 -72.73068 49.43898 ! 18.73000 18.74705 -43.31210 49.14887 ! 18.73500 18.71804 42.91125 49.14787 ! 18.74000 18.69688 108.65301 49.52678 ! 18.74500 18.70567 98.72196 50.04522 ! 18.75000 18.74026 24.35103 50.35290 ! 18.75500 18.77591 -52.07045 50.28360 ! 18.76000 18.78336 -57.94438 50.00856 ! 18.76500 18.75895 14.93451 49.90104 ! 18.77000 18.72696 105.88587 50.20309 ! 18.77500 18.72067 133.10738 50.80057 ! 18.78000 18.75471 61.70172 51.28760 ! 18.78500 18.80384 -45.76992 51.32742 ! 18.79000 18.83758 -115.15461 50.92511 ! 18.79500 18.83182 -88.74754 50.41536 ! 18.80000 18.79686 7.53774 50.21233 ! 18.80500 18.76391 98.21366 50.47671 ! 18.81000 18.76249 113.06894 51.00492 ! 18.81500 18.79342 51.14539 51.41545 ! 18.82000 18.83734 -40.93008 51.44099 ! 18.82500 18.85481 -70.06308 51.16351 ! 18.83000 18.84227 -28.70239 50.91660 ! 18.83500 18.81709 41.72658 50.94916 ! 18.84000 18.80361 84.42567 51.26454 ! 18.84500 18.81847 61.28486 51.62881 ! 18.85000 18.85356 -8.19550 51.76154 ! 18.85500 18.89293 -86.85977 51.52390 ! 18.86000 18.90582 -104.46915 51.04558 ! 18.86500 18.88428 -43.76118 50.67500 ! 18.87000 18.84771 50.37997 50.69155 ! 18.87500 18.82736 107.18293 51.08545 ! 18.88000 18.84043 88.64186 51.57502 ! 18.88500 18.88033 10.41313 51.82265 ! 18.89000 18.92045 -67.59015 51.67971 ! 18.89500 18.93700 -92.82807 51.27867 ! 18.90000 18.92198 -48.34629 50.92573 ! 18.90500 18.89238 27.63593 50.87395 ! 18.91000 18.87453 77.32451 51.13636 ! 18.91500 18.88513 64.81916 51.49171 ! 18.92000 18.91655 7.44916 51.67239 ! 18.92500 18.94571 -44.52589 51.57969 ! 18.93000 18.95421 -51.80304 51.33887 ! 18.93500 18.93674 -3.69664 51.20012 ! 18.94000 18.90808 67.68096 51.36008 ! 18.94500 18.89458 106.39583 51.79527 ! 18.95000 18.91355 76.54473 52.25263 ! 18.95500 18.95735 -4.91556 52.43170 ! 18.96000 18.99774 -78.50193 52.22316 ! 18.96500 19.00575 -84.35097 51.81602 ! 18.97000 18.98320 -27.19426 51.53716 ! 18.97500 18.95106 49.06968 51.59185 ! 18.98000 18.93477 92.26780 51.94519 ! 18.98500 18.94980 71.46497 52.35452 ! 18.99000 18.98146 17.25842 52.57633 ! 18.99500 19.01059 -31.33241 52.54115 ! 19.00000 19.02312 -46.24877 52.34719 ! 19.00500 19.01753 -24.92983 52.16925 ! 19.01000 19.00293 13.98963 52.14190 ! 19.01500 18.99507 39.27018 52.27505 ! 19.02000 19.00771 24.08705 52.43344 ! 19.02500 19.03324 -16.07334 52.45347 ! 19.03000 19.05888 -56.02398 52.27323 ! 19.03500 19.07391 -75.09334 51.94544 ! 19.04000 19.06367 -45.44875 51.64408 ! 19.04500 19.03781 13.72433 51.56477 ! 19.05000 19.01601 64.58433 51.76054 ! 19.05500 19.01539 74.86286 52.10916 ! 19.06000 19.03672 43.76174 52.40572 ! 19.06500 19.07205 -13.18935 52.48215 ! 19.07000 19.10354 -62.38955 52.29321 ! 19.07500 19.11275 -69.82962 51.96266 ! 19.08000 19.09786 -32.87053 51.70591 ! 19.08500 19.07361 20.84942 51.67586 ! 19.09000 19.05835 57.59557 51.87197 ! 19.09500 19.06487 54.54174 52.15231 ! 19.10000 19.08967 18.58505 52.33513 ! 19.10500 19.11762 -22.58851 52.32512 ! 19.11000 19.12807 -32.16424 52.18824 ! 19.11500 19.11487 0.23121 52.10841 ! 19.12000 19.08946 53.75799 52.24338 ! 19.12500 19.07743 83.25434 52.58591 ! 19.13000 19.08837 72.43952 52.97514 ! 19.13500 19.12163 23.12719 53.21406 ! 19.14000 19.16200 -37.83554 53.17729 ! 19.14500 19.18883 -74.95227 52.89532 ! 19.15000 19.18397 -57.75656 52.56355 ! 19.15500 19.15140 6.08378 52.43437 ! 19.16000 19.11558 74.63231 52.63616 ! 19.16500 19.09471 117.39084 53.11621 ! 19.17000 19.09794 119.62349 53.70875 ! 19.17500 19.12459 83.17979 54.21576 ! 19.18000 19.15712 37.51690 54.51750 ! 19.18500 19.18235 4.31427 54.62208 ! 19.19000 19.19101 -1.64117 54.62876 ! 19.19500 19.18667 13.40950 54.65818 ! 19.20000 19.17957 32.68844 54.77343 ! 19.20500 19.18191 36.70591 54.94691 ! 19.21000 19.19819 18.65326 55.08531 ! 19.21500 19.22089 -9.24099 55.10884 ! 19.22000 19.23648 -25.70991 55.02146 ! 19.22500 19.23748 -19.34416 54.90883 ! 19.23000 19.22498 7.73655 54.87981 ! 19.23500 19.20814 41.09888 55.00190 ! 19.24000 19.19817 63.57917 55.26359 ! 19.24500 19.20350 62.65966 55.57919 ! 19.25000 19.22815 32.77355 55.81777 ! 19.25500 19.26069 -8.47553 55.87852 ! 19.26000 19.28746 -40.63593 55.75574 ! 19.26500 19.29917 -50.23559 55.52856 ! 19.27000 19.28973 -28.80115 55.33097 ! 19.27500 19.26618 12.79465 55.29095 ! 19.28000 19.24483 50.63893 55.44954 ! 19.28500 19.24131 62.47157 55.73231 ! 19.29000 19.25797 45.47874 56.00219 ! 19.29500 19.28071 20.15140 56.16626 ! 19.30000 19.30381 -5.34028 56.20329 ! 19.30500 19.31505 -13.96631 56.15503 ! 19.31000 19.30939 0.84813 56.12223 ! 19.31500 19.29448 28.10905 56.19462 ! 19.32000 19.28313 50.14815 56.39027 ! 19.32500 19.28362 55.86090 56.65529 ! 19.33000 19.29988 40.36545 56.89585 ! 19.33500 19.32352 15.27452 57.03495 ! 19.34000 19.34846 -11.16803 57.04522 ! 19.34500 19.35843 -17.59935 56.97330 ! 19.35000 19.35561 -7.28955 56.91108 ! 19.35500 19.34389 14.32715 56.92867 ! 19.36000 19.32960 38.91461 57.06178 ! 19.36500 19.32376 52.38036 57.29002 ! 19.37000 19.33178 48.15862 57.54136 ! 19.37500 19.35221 28.49140 57.73299 ! 19.38000 19.37429 7.08076 57.82192 ! 19.38500 19.39007 -6.24036 57.82402 ! 19.39000 19.39840 -10.25043 57.78279 ! 19.39500 19.39707 -2.50043 57.75092 ! 19.40000 19.39108 10.70179 57.77142 ! 19.40500 19.38326 25.87630 57.86286 ! 19.41000 19.38202 33.02131 58.01011 ! 19.41500 19.38426 35.96915 58.18258 ! 19.42000 19.39186 32.64476 58.35412 ! 19.42500 19.39584 33.53888 58.51958 ! 19.43000 19.40043 33.71304 58.68771 ! 19.43500 19.40569 33.12102 58.85479 ! 19.44000 19.41042 33.12778 59.02041 ! 19.44500 19.41894 28.92881 59.17556 ! 19.45000 19.43319 18.48796 59.29410 ! 19.45500 19.45264 2.57725 59.34676 ! 19.46000 19.47020 -11.02093 59.32565 ! 19.46500 19.48610 -22.57739 59.24166 ! 19.47000 19.49557 -27.09915 59.11746 ! 19.47500 19.49602 -22.07499 58.99453 ! 19.48000 19.49069 -11.11646 58.91155 ! 19.48500 19.48095 4.17635 58.89420 ! 19.49000 19.47194 18.42612 58.95071 ! 19.49500 19.46788 27.39568 59.06526 ! 19.50000 19.46920 30.80269 59.21076 ! 19.50500 19.47471 29.98234 59.36272 ! 19.51000 19.48458 24.91581 59.49997 ! 19.51500 19.49233 21.98926 59.61723 ! 19.52000 19.49427 24.70536 59.73396 ! 19.52500 19.49322 30.18670 59.87119 ! 19.53000 19.49038 37.24539 60.03977 ! 19.53500 19.49108 40.84862 60.23501 ! 19.54000 19.49635 40.15829 60.43753 ! 19.54500 19.50628 35.23254 60.62600 ! 19.55000 19.51973 27.24311 60.78219 ! 19.55500 19.52977 22.45572 60.90644 ! 19.56000 19.53437 22.55131 61.01896 ! 19.56500 19.53539 25.76139 61.13974 ! 19.57000 19.53806 27.46792 61.27281 ! 19.57500 19.54171 28.29830 61.41223 ! 19.58000 19.54966 25.48330 61.54668 ! 19.58500 19.56582 15.91839 61.65019 ! 19.59000 19.58226 6.35045 61.70586 ! 19.59500 19.59281 1.77601 61.72617 ! 19.60000 19.59753 1.97712 61.73556 ! 19.60500 19.59910 4.65906 61.75215 ! 19.61000 19.59677 10.31611 61.78959 ! 19.61500 19.59517 15.26973 61.85355 ! 19.62000 19.58890 23.63913 61.95082 ! 19.62500 19.58007 33.70090 62.09417 ! 19.63000 19.57827 38.28028 62.27413 ! 19.63500 19.58525 36.32087 62.46063 ! 19.64000 19.60454 25.53336 62.61526 ! 19.64500 19.63237 8.96437 62.70151 ! 19.65000 19.66068 -7.47703 62.70523 ! 19.65500 19.67887 -16.46849 62.64536 ! 19.66000 19.68880 -19.58603 62.55523 ! 19.66500 19.68828 -15.59935 62.46726 ! 19.67000 19.67786 -5.18448 62.41530 ! 19.67500 19.66130 8.90288 62.42460 ! 19.68000 19.64954 19.49240 62.49559 ! 19.68500 19.64323 26.31463 62.61011 ! 19.69000 19.64616 27.17849 62.74384 ! 19.69500 19.65365 25.22341 62.87484 ! 19.70000 19.66252 22.49028 62.99413 ! 19.70500 19.67024 20.50718 63.10162 ! 19.71000 19.67410 20.82041 63.20494 ! 19.71500 19.66861 26.43995 63.32309 ! 19.72000 19.66207 32.43829 63.47029 ! 19.72500 19.65824 36.72012 63.64318 ! 19.73000 19.66098 37.26902 63.82816 ! 19.73500 19.66792 35.55321 64.01021 ! 19.74000 19.67742 32.54178 64.18045 ! 19.74500 19.68627 29.95245 64.33668 ! 19.75000 19.69195 29.02307 64.48412 ! 19.75500 19.69295 30.40334 64.63269 ! 19.76000 19.68849 34.32602 64.79451 ! 19.76500 19.68358 38.26553 64.97599 ! 19.77000 19.68239 40.30140 65.17241 ! 19.77500 19.68680 39.68953 65.37239 ! 19.78000 19.69598 36.96716 65.56403 ! 19.78500 19.71159 31.56483 65.73536 ! 19.79000 19.72595 26.90119 65.88152 ! 19.79500 19.73907 22.93206 66.00611 ! 19.80000 19.74430 22.27994 66.11914 ! 19.80500 19.74508 23.36989 66.23326 ! 19.81000 19.73600 28.12055 66.36199 ! 19.81500 19.72693 32.58588 66.51375 ! 19.82000 19.72012 35.95629 66.68511 ! 19.82500 19.72179 36.12254 66.86531 ! 19.83000 19.73826 31.19134 67.03359 ! 19.83500 19.76131 24.31611 67.17236 ! 19.84000 19.79402 14.71225 67.26993 ! 19.84500 19.82935 4.85006 67.31884 ! 19.85000 19.86043 -3.12864 67.32314 ! 19.85500 19.88267 -8.02325 67.29526 ! 19.86000 19.89469 -9.71346 67.25092 ! 19.86500 19.89467 -8.01097 67.20661 ! 19.87000 19.88594 -4.14364 67.17622 ! 19.87500 19.87597 -0.24188 67.16526 ! 19.88000 19.86703 3.11194 67.17243 ! 19.88500 19.86340 4.96878 67.19263 ! 19.89000 19.86956 4.49735 67.21630 ! 19.89500 19.88737 1.60184 67.23155 ! 19.90000 19.91020 -2.03962 67.23045 ! 19.90500 19.93455 -5.61469 67.21132 ! 19.91000 19.95573 -8.23111 67.17670 ! 19.91500 19.97021 -9.38571 67.13266 ! 19.92000 19.97830 -9.32820 67.08587 ! 19.92500 19.98183 -8.52403 67.04124 ! 19.93000 19.97751 -6.65087 67.00331 ! 19.93500 19.96858 -4.36529 66.97577 ! 19.94000 19.95769 -2.12277 66.95955 ! 19.94500 19.94864 -0.40042 66.95324 ! 19.95000 19.94093 0.90712 66.95450 ! 19.95500 19.93276 2.00123 66.96178 ! 19.96000 19.92269 2.98469 66.97424 ! 19.96500 19.90832 3.96732 66.99162 ! 19.97000 19.89329 4.60255 67.01305 ! 19.97500 19.87926 4.78696 67.03652 ! 19.98000 19.86629 4.54839 67.05986 ! 19.98500 19.85980 3.75589 67.08062 ! 19.99000 19.86077 2.58457 67.09647 ! 19.99500 19.86732 1.27678 67.10612 --- 1,1000 ---- 15.00000 15.12396 -1239.55482 0.00000 ! 15.00500 14.75768 2473.15435 3.08400 ! 15.01000 15.13558 -1255.79414 6.12740 ! 15.01500 15.14907 -1340.65261 -0.36372 ! 15.02000 14.77035 2496.53852 2.52600 ! 15.02500 15.12877 -1037.71408 6.17306 ! 15.03000 15.17777 -1477.69021 -0.11545 ! 15.03500 14.78810 2468.99680 2.36281 ! 15.04000 15.12121 -812.13264 6.50497 ! 15.04500 15.21140 -1663.95241 0.31476 ! 15.05000 14.81200 2380.03972 2.10498 ! 15.05500 15.11374 -587.42138 6.58653 ! 15.06000 15.24212 -1821.18824 0.56500 ! 15.06500 14.83812 2268.84550 1.68415 ! 15.07000 15.10132 -313.17744 6.57332 ! 15.07500 15.27260 -1976.02059 0.85032 ! 15.08000 14.86053 2194.68405 1.39698 ! 15.08500 15.09461 -96.12775 6.64337 ! 15.09000 15.29175 -2017.47807 1.35935 ! 15.09500 14.88712 2078.79152 1.51264 ! 15.10000 15.09700 30.01635 6.78466 ! 15.10500 15.31485 -2098.45710 1.61356 ! 15.11000 14.91867 1913.27540 1.15060 ! 15.11500 15.09151 234.87967 6.52099 ! 15.12000 15.33661 -2166.13443 1.69285 ! 15.12500 14.94532 1796.77488 0.76945 ! 15.13000 15.08568 443.17112 6.36932 ! 15.13500 15.35656 -2215.57945 1.93830 ! 15.14000 14.96421 1757.91291 0.79413 ! 15.14500 15.08656 584.42511 6.64998 ! 15.15000 15.36600 -2160.00256 2.71103 ! 15.15500 14.99292 1620.82441 1.36309 ! 15.16000 15.08681 731.91293 7.24493 ! 15.16500 15.37826 -2132.60102 3.74321 ! 15.17000 15.03196 1380.38227 1.86266 ! 15.17500 15.08766 873.35951 7.49702 ! 15.18000 15.39840 -2183.95820 4.22052 ! 15.18500 15.06367 1213.30242 1.79388 ! 15.19000 15.08905 1009.49768 7.35088 ! 15.19500 15.40747 -2124.66124 4.56297 ! 15.20000 15.09096 1090.39804 1.97732 ! 15.20500 15.09471 1102.87748 7.46050 ! 15.21000 15.41307 -2030.66822 5.14103 ! 15.21500 15.11763 973.65749 2.49850 ! 15.22000 15.10332 1166.75501 7.84953 ! 15.22500 15.42380 -1988.00290 5.79641 ! 15.23000 15.14534 846.61329 2.94294 ! 15.23500 15.11371 1212.92724 8.09179 ! 15.24000 15.42993 -1899.26627 6.37594 ! 15.24500 15.17944 655.60122 3.26678 ! 15.25000 15.11779 1322.12126 8.21109 ! 15.25500 15.44042 -1854.18549 6.88093 ! 15.26000 15.20887 511.25656 3.52360 ! 15.26500 15.12761 1373.88090 8.23645 ! 15.27000 15.44696 -1769.62238 7.24709 ! 15.27500 15.23039 446.10188 3.93829 ! 15.28000 15.13913 1408.68861 8.57527 ! 15.28500 15.45733 -1723.25381 7.78885 ! 15.29000 15.25534 346.57452 4.34716 ! 15.29500 15.15350 1414.99533 8.75108 ! 15.30000 15.46777 -1677.70810 8.09430 ! 15.30500 15.27582 291.78782 4.62950 ! 15.31000 15.17035 1396.51889 8.85027 ! 15.31500 15.47327 -1582.71523 8.38477 ! 15.32000 15.30089 191.06530 4.90565 ! 15.32500 15.18530 1397.03429 8.87590 ! 15.33000 15.47673 -1467.33135 8.70016 ! 15.33500 15.32931 56.86981 5.17400 ! 15.34000 15.19452 1454.75390 8.95306 ! 15.34500 15.48577 -1407.65870 9.07080 ! 15.35000 15.35376 -37.63526 5.45756 ! 15.35500 15.20722 1477.81032 9.05800 ! 15.36000 15.49423 -1342.31630 9.39674 ! 15.36500 15.38255 -175.48074 5.60224 ! 15.37000 15.22156 1484.38500 8.87451 ! 15.37500 15.49874 -1237.36132 9.49206 ! 15.38000 15.41241 -324.11441 5.58838 ! 15.38500 15.23789 1471.14559 8.45595 ! 15.39000 15.50079 -1107.85606 9.36418 ! 15.39500 15.43777 -427.69417 5.52530 ! 15.40000 15.25324 1467.62499 8.12513 ! 15.40500 15.50577 -1007.70828 9.27492 ! 15.41000 15.45586 -458.60763 5.60913 ! 15.41500 15.27035 1446.49290 8.07884 ! 15.42000 15.51078 -907.76859 9.42565 ! 15.42500 15.47430 -493.01320 5.92370 ! 15.43000 15.28792 1420.77853 8.24311 ! 15.43500 15.51805 -830.48554 9.71885 ! 15.44000 15.49695 -569.54470 6.21877 ! 15.44500 15.30549 1395.12679 8.28273 ! 15.45000 15.52555 -755.46236 9.88189 ! 15.45500 15.51620 -611.99683 6.46324 ! 15.46000 15.32098 1390.18313 8.40870 ! 15.46500 15.52972 -647.23797 10.26607 ! 15.47000 15.54051 -705.10116 6.88522 ! 15.47500 15.33830 1367.04701 8.54008 ! 15.48000 15.53759 -575.92391 10.51789 ! 15.48500 15.56305 -780.46964 7.12691 ! 15.49000 15.35825 1317.49311 8.46947 ! 15.49500 15.54182 -468.15166 10.59282 ! 15.50000 15.59401 -940.05027 7.07232 ! 15.50500 15.37418 1308.21648 7.99273 ! 15.51000 15.54731 -373.05662 10.33063 ! 15.51500 15.62013 -1051.26549 6.76982 ! 15.52000 15.38864 1313.58304 7.42562 ! 15.52500 15.55243 -274.30111 10.02382 ! 15.53000 15.64082 -1108.21835 6.56753 ! 15.53500 15.40582 1291.79914 7.02648 ! 15.54000 15.55630 -163.02330 9.84842 ! 15.54500 15.65489 -1098.85369 6.69372 ! 15.55000 15.42673 1232.73234 7.02842 ! 15.55500 15.56104 -60.38894 9.95928 ! 15.56000 15.67496 -1149.60201 6.93430 ! 15.56500 15.44975 1152.52850 6.94162 ! 15.57000 15.56086 91.42991 10.05151 ! 15.57500 15.69688 -1218.83087 7.23301 ! 15.58000 15.47328 1067.20411 6.85394 ! 15.58500 15.56382 211.81180 10.05148 ! 15.59000 15.71471 -1247.06404 7.46335 ! 15.59500 15.49047 1045.26183 6.95885 ! 15.60000 15.57318 268.18004 10.24245 ! 15.60500 15.73083 -1258.29012 7.76718 ! 15.61000 15.51224 977.64705 7.06557 ! 15.61500 15.57966 353.40527 10.39320 ! 15.62000 15.74869 -1286.87082 8.05954 ! 15.62500 15.53230 927.03261 7.15994 ! 15.63000 15.59060 394.04836 10.46264 ! 15.63500 15.76491 -1299.09008 8.20004 ! 15.64000 15.55078 892.23272 7.18290 ! 15.64500 15.59188 531.20943 10.74150 ! 15.65000 15.78144 -1314.44892 8.78340 ! 15.65500 15.57332 816.84416 7.53939 ! 15.66000 15.59846 615.44716 11.12012 ! 15.66500 15.79710 -1321.04578 9.35612 ! 15.67000 15.59704 729.63082 7.87759 ! 15.67500 15.60541 695.85615 11.44130 ! 15.68000 15.81094 -1309.36312 9.90754 ! 15.68500 15.63281 521.91969 7.93893 ! 15.69000 15.60733 826.71297 11.31051 ! 15.69500 15.82071 -1257.05533 10.23465 ! 15.70000 15.66606 339.41029 7.94054 ! 15.70500 15.61038 946.16791 11.15449 ! 15.71000 15.83266 -1226.58328 10.45345 ! 15.71500 15.68867 263.27478 8.04518 ! 15.72000 15.62051 994.89990 11.19061 ! 15.72500 15.83962 -1146.23243 10.81228 ! 15.73000 15.71755 124.51398 8.25799 ! 15.73500 15.63170 1033.04692 11.15189 ! 15.74000 15.84976 -1097.56482 10.99059 ! 15.74500 15.74336 16.43118 8.28776 ! 15.75000 15.64403 1059.69509 10.97807 ! 15.75500 15.85247 -974.74211 11.19046 ! 15.76000 15.76914 -91.37667 8.52516 ! 15.76500 15.65218 1128.18264 11.11717 ! 15.77000 15.86301 -930.10168 11.61238 ! 15.77500 15.79429 -192.89408 8.80489 ! 15.78000 15.66085 1191.49863 11.30140 ! 15.78500 15.87076 -857.57302 12.13621 ! 15.79000 15.81998 -299.76439 9.24287 ! 15.79500 15.67741 1175.87039 11.43313 ! 15.80000 15.87288 -728.75900 12.55091 ! 15.80500 15.84955 -445.45933 9.61537 ! 15.81000 15.68895 1210.47463 11.52791 ! 15.81500 15.87857 -635.71623 12.96480 ! 15.82000 15.87164 -516.41783 10.08447 ! 15.82500 15.70932 1156.75197 11.68530 ! 15.83000 15.87786 -478.64089 13.38058 ! 15.83500 15.90129 -662.90051 10.52673 ! 15.84000 15.72566 1143.39398 11.72796 ! 15.84500 15.87683 -318.34424 13.79058 ! 15.85000 15.92435 -743.53156 11.13589 ! 15.85500 15.74274 1122.55262 12.08345 ! 15.86000 15.87997 -199.74210 14.39047 ! 15.86500 15.94448 -794.78474 11.90416 ! 15.87000 15.75903 1109.73350 12.69153 ! 15.87500 15.88733 -123.31350 15.15758 ! 15.88000 15.96595 -859.54158 12.70044 ! 15.88500 15.77948 1055.20645 13.18960 ! 15.89000 15.89447 -44.69207 15.71589 ! 15.89500 15.98914 -941.35529 13.25077 ! 15.90000 15.80190 980.98533 13.34985 ! 15.90500 15.90101 39.92220 15.90211 ! 15.91000 16.01505 -1050.45849 13.37577 ! 15.91500 15.81966 953.38956 13.13310 ! 15.92000 15.90713 128.74321 15.83843 ! 15.92500 16.03408 -1090.81633 13.43325 ! 15.93000 15.83941 905.91957 12.97101 ! 15.93500 15.90800 269.96799 15.91073 ! 15.94000 16.05107 -1110.73092 13.80882 ! 15.94500 15.86041 845.88023 13.14669 ! 15.95000 15.91128 387.24342 16.22950 ! 15.95500 16.07103 -1160.25107 14.29698 ! 15.96000 15.88067 793.30850 13.37963 ! 15.96500 15.92043 445.65047 16.47702 ! 15.97000 16.08645 -1164.48887 14.67993 ! 15.97500 15.90170 732.98062 13.60116 ! 15.98000 15.92410 558.98366 16.83107 ! 15.98500 16.10153 -1165.25082 15.31540 ! 15.99000 15.92725 627.50596 13.97104 ! 15.99500 15.93418 608.16894 17.06023 ! 16.00000 16.11251 -1125.10280 15.76789 ! 16.00500 15.94881 561.94846 14.36000 ! 16.01000 15.94385 661.49278 17.41861 ! 16.01500 16.12822 -1132.20916 16.24182 ! 16.02000 15.97340 465.96893 14.57622 ! 16.02500 15.95436 706.40052 17.50714 ! 16.03000 16.14238 -1123.79185 16.46366 ! 16.03500 15.99890 360.99543 14.55667 ! 16.04000 15.96021 797.90965 17.45393 ! 16.04500 16.15901 -1140.14711 16.59834 ! 16.05000 16.01760 324.02763 14.55804 ! 16.05500 15.97084 841.64279 17.47222 ! 16.06000 16.16813 -1081.30308 16.87307 ! 16.06500 16.04366 213.37420 14.70324 ! 16.07000 15.97827 917.26600 17.52984 ! 16.07500 16.18307 -1080.73601 17.12117 ! 16.08000 16.07118 88.18487 14.63979 ! 16.08500 15.98824 967.63540 17.27934 ! 16.09000 16.19476 -1047.61972 17.07938 ! 16.09500 16.09364 13.63765 14.49443 ! 16.10000 16.00335 966.49058 16.94475 ! 16.10500 16.20340 -983.97302 16.90104 ! 16.11000 16.11534 -53.35610 14.30772 ! 16.11500 16.01754 974.61811 16.61087 ! 16.12000 16.20814 -881.42168 16.84386 ! 16.12500 16.13699 -119.92897 14.34049 ! 16.13000 16.03346 965.43914 16.45426 ! 16.13500 16.21288 -778.84014 16.92076 ! 16.14000 16.16155 -215.51743 14.43487 ! 16.14500 16.04917 958.25913 16.29172 ! 16.15000 16.21505 -650.46140 17.06122 ! 16.15500 16.18398 -289.79289 14.71058 ! 16.16000 16.05950 1005.03631 16.49869 ! 16.16500 16.22365 -586.46982 17.54510 ! 16.17000 16.20640 -363.97442 15.16899 ! 16.17500 16.07569 993.05980 16.74171 ! 16.18000 16.23418 -541.77147 17.86993 ! 16.18500 16.23244 -474.38428 15.32954 ! 16.19000 16.09606 939.43049 16.49215 ! 16.19500 16.23941 -444.14779 17.73036 ! 16.20000 16.25641 -564.13072 15.20966 ! 16.20500 16.11415 908.50256 16.07059 ! 16.21000 16.23863 -286.32067 17.62605 ! 16.21500 16.27561 -606.11516 15.39496 ! 16.22000 16.12700 930.03122 16.20475 ! 16.22500 16.24178 -167.75865 18.11043 ! 16.23000 16.29229 -622.87144 16.13386 ! 16.23500 16.14824 867.58829 16.74565 ! 16.24000 16.24608 -60.79835 18.76262 ! 16.24500 16.31592 -709.22782 16.83756 ! 16.25000 16.16917 808.27272 17.08517 ! 16.25500 16.26061 -56.12137 18.96555 ! 16.26000 16.33555 -755.52872 16.93642 ! 16.26500 16.19287 721.31112 16.85088 ! 16.27000 16.26827 17.32819 18.69748 ! 16.27500 16.35439 -793.87765 16.75610 ! 16.28000 16.21573 642.71195 16.37819 ! 16.28500 16.27237 126.31032 18.30074 ! 16.29000 16.37280 -828.00714 16.54650 ! 16.29500 16.23843 565.68895 15.89071 ! 16.30000 16.27952 204.76784 17.81685 ! 16.30500 16.38660 -816.04215 16.28866 ! 16.31000 16.26098 490.18196 15.47401 ! 16.31500 16.28775 272.50078 17.38072 ! 16.32000 16.39600 -759.96632 16.16206 ! 16.32500 16.28146 435.36997 15.35056 ! 16.33000 16.29457 354.28339 17.32470 ! 16.33500 16.40680 -717.95528 16.41552 ! 16.34000 16.30151 384.87754 15.58282 ! 16.34500 16.30246 425.36627 17.60843 ! 16.35000 16.42175 -717.52152 16.87805 ! 16.35500 16.32096 340.35060 15.93512 ! 16.36000 16.31865 413.52897 17.81982 ! 16.36500 16.43801 -730.14376 17.02828 ! 16.37000 16.34097 290.26448 15.92858 ! 16.37500 16.33335 416.46601 17.69541 ! 16.38000 16.44647 -664.70706 17.07481 ! 16.38500 16.35971 252.93424 16.04537 ! 16.39000 16.34857 414.26798 17.71338 ! 16.39500 16.45754 -625.39240 17.18557 ! 16.40000 16.37494 250.55599 16.24848 ! 16.40500 16.36596 390.44024 17.85097 ! 16.41000 16.47161 -616.10594 17.28680 ! 16.41500 16.39065 243.48082 16.35524 ! 16.42000 16.38025 397.47711 17.95764 ! 16.42500 16.48474 -597.39246 17.45785 ! 16.43000 16.40564 243.56126 16.57327 ! 16.43500 16.39335 416.51401 18.22346 ! 16.44000 16.49532 -553.15185 17.88186 ! 16.44500 16.42441 205.94351 17.01384 ! 16.45000 16.40662 433.84023 18.61330 ! 16.45500 16.50733 -523.33753 18.38956 ! 16.46000 16.44704 129.55395 17.40510 ! 16.46500 16.42190 430.95534 18.80637 ! 16.47000 16.52107 -510.72677 18.60694 ! 16.47500 16.46451 104.86264 17.59228 ! 16.48000 16.43790 421.03617 18.90703 ! 16.48500 16.52869 -436.94628 18.86725 ! 16.49000 16.48161 83.88931 17.98461 ! 16.49500 16.44893 460.70522 19.34610 ! 16.50000 16.54252 -425.15328 19.43498 ! 16.50500 16.50101 39.92234 18.47190 ! 16.51000 16.46271 472.93953 19.75406 ! 16.51500 16.55966 -446.55123 19.82003 ! 16.52000 16.52191 -19.10793 18.65588 ! 16.52500 16.47452 504.80118 19.87011 ! 16.53000 16.56842 -384.15940 20.17172 ! 16.53500 16.54073 -57.33979 19.06797 ! 16.54000 16.48602 539.79574 20.27411 ! 16.54500 16.57886 -338.60024 20.77710 ! 16.55000 16.56244 -124.39931 19.61960 ! 16.55500 16.49674 582.64841 20.76522 ! 16.56000 16.59428 -342.76285 21.36493 ! 16.56500 16.57872 -137.18877 20.16506 ! 16.57000 16.51514 548.63759 21.19368 ! 16.57500 16.60785 -328.51427 21.74399 ! 16.58000 16.60053 -205.26591 20.40954 ! 16.58500 16.52840 565.98625 21.31134 ! 16.59000 16.61275 -227.46498 22.15764 ! 16.59500 16.62522 -302.21503 20.83344 ! 16.60000 16.54517 548.31295 21.44868 ! 16.60500 16.62014 -151.38086 22.44101 ! 16.61000 16.64478 -347.77008 21.19314 ! 16.61500 16.56012 548.79836 21.69571 ! 16.62000 16.63002 -100.23320 22.81712 ! 16.62500 16.66111 -361.05679 21.66390 ! 16.63000 16.58033 496.66427 22.00291 ! 16.63500 16.63992 -49.15302 23.12169 ! 16.64000 16.67742 -374.15718 22.06342 ! 16.64500 16.59808 469.19506 22.30101 ! 16.65000 16.64945 5.52263 23.48781 ! 16.65500 16.69446 -394.56371 22.51520 ! 16.66000 16.61347 465.33966 22.69214 ! 16.66500 16.65808 69.15022 24.02837 ! 16.67000 16.71442 -444.24310 23.09064 ! 16.67500 16.62691 480.86071 23.18218 ! 16.68000 16.67011 98.91349 24.63162 ! 16.68500 16.73010 -451.02039 23.75135 ! 16.69000 16.64783 421.66498 23.67796 ! 16.69500 16.68199 130.11212 25.05740 ! 16.70000 16.74564 -456.44816 24.24156 ! 16.70500 16.66516 398.41486 24.09648 ! 16.71000 16.69386 161.39162 25.49600 ! 16.71500 16.76212 -471.15958 24.72158 ! 16.72000 16.68509 349.06143 24.41633 ! 16.72500 16.70688 181.23009 25.74206 ! 16.73000 16.78081 -508.07933 24.92494 ! 16.73500 16.70406 309.37361 24.42817 ! 16.74000 16.71947 205.30378 25.71486 ! 16.74500 16.79665 -516.46284 24.93697 ! 16.75000 16.72232 276.83857 24.33791 ! 16.75500 16.73048 245.24585 25.64312 ! 16.76000 16.80972 -497.16554 25.01332 ! 16.76500 16.73804 269.63827 24.44450 ! 16.77000 16.74316 268.44209 25.78970 ! 16.77500 16.82372 -487.15759 25.24291 ! 16.78000 16.75621 237.85212 24.61965 ! 16.78500 16.75796 270.43831 25.89037 ! 16.79000 16.83408 -440.79649 25.46448 ! 16.79500 16.77689 181.13538 24.81533 ! 16.80000 16.76779 322.05544 26.07330 ! 16.80500 16.84343 -384.27957 25.91774 ! 16.81000 16.80070 93.01232 25.18957 ! 16.81500 16.77618 388.19150 26.39258 ! 16.82000 16.85596 -359.56601 26.46415 ! 16.82500 16.81996 50.42973 25.69131 ! 16.83000 16.79054 394.62080 26.80393 ! 16.83500 16.86933 -343.25703 26.93234 ! 16.84000 16.84041 -4.06562 26.06404 ! 16.84500 16.80430 407.01039 27.07140 ! 16.85000 16.88517 -351.74535 27.20956 ! 16.85500 16.86073 -57.30876 26.18693 ! 16.86000 16.81516 448.42096 27.16471 ! 16.86500 16.89930 -343.01757 27.42821 ! 16.87000 16.87569 -56.88970 26.42845 ! 16.87500 16.82722 477.77698 27.48066 ! 16.88000 16.91532 -353.16784 27.79219 ! 16.88500 16.89474 -97.44463 26.66566 ! 16.89000 16.84396 460.38089 27.57300 ! 16.89500 16.92614 -311.35616 27.94556 ! 16.90000 16.90987 -98.66778 26.92050 ! 16.90500 16.85855 464.54506 27.83519 ! 16.91000 16.93587 -258.71891 28.34976 ! 16.91500 16.93386 -188.63193 27.23138 ! 16.92000 16.86974 502.62952 28.01637 ! 16.92500 16.94727 -222.71075 28.71617 ! 16.93000 16.95003 -200.26989 27.65872 ! 16.93500 16.88521 497.86560 28.40271 ! 16.94000 16.96075 -207.47252 29.12869 ! 16.94500 16.97118 -261.83530 27.95542 ! 16.95000 16.90144 485.62491 28.51490 ! 16.95500 16.97472 -197.21626 29.23592 ! 16.96000 16.98828 -282.75804 28.03598 ! 16.96500 16.91795 470.54195 28.50544 ! 16.97000 16.98627 -162.73129 29.27497 ! 16.97500 17.00156 -265.59818 28.20415 ! 16.98000 16.93267 473.34080 28.72350 ! 16.98500 16.99459 -95.90426 29.66709 ! 16.99000 17.01321 -232.12960 28.84701 ! 16.99500 16.95020 447.97078 29.38661 ! 17.00000 17.01078 -107.83427 30.23695 ! 17.00500 17.02520 -202.01005 29.46234 ! 17.01000 16.96918 408.19200 29.97780 ! 17.01500 17.02650 -115.03167 30.71070 ! 17.02000 17.04506 -250.59106 29.79664 ! 17.02500 16.98410 409.01488 30.19270 ! 17.03000 17.03959 -95.87964 30.97554 ! 17.03500 17.06386 -288.55867 30.01444 ! 17.04000 16.99866 413.39826 30.32654 ! 17.04500 17.04481 1.92717 31.36486 ! 17.05000 17.07824 -282.39545 30.66368 ! 17.05500 17.01550 394.96656 30.94511 ! 17.06000 17.05468 53.23896 32.06563 ! 17.06500 17.09569 -306.93325 31.43139 ! 17.07000 17.03560 343.97939 31.52401 ! 17.07500 17.06586 91.44972 32.61258 ! 17.08000 17.11510 -350.98315 31.96374 ! 17.08500 17.05961 253.93003 31.72111 ! 17.09000 17.07652 134.78698 32.69290 ! 17.09500 17.12858 -335.77918 32.19042 ! 17.10000 17.08620 137.97384 31.69591 ! 17.10500 17.08551 194.94233 32.52820 ! 17.11000 17.14477 -347.68324 32.14635 ! 17.11500 17.10659 84.10819 31.48741 ! 17.12000 17.09841 215.91962 32.23748 ! 17.12500 17.16020 -352.03042 31.89720 ! 17.13000 17.12294 70.63438 31.19371 ! 17.13500 17.11173 232.72413 31.95211 ! 17.14000 17.17592 -359.19202 31.63594 ! 17.14500 17.14103 39.68338 30.83717 ! 17.15000 17.12428 257.24915 31.57950 ! 17.15500 17.18874 -337.36053 31.37922 ! 17.16000 17.15561 43.86668 30.64549 ! 17.16500 17.13421 307.94413 31.52501 ! 17.17000 17.20120 -312.03802 31.51478 ! 17.17500 17.16924 57.59333 30.87867 ! 17.18000 17.14853 314.74633 31.80952 ! 17.18500 17.21506 -300.57342 31.84495 ! 17.19000 17.18798 20.21357 31.14405 ! 17.19500 17.16643 285.69517 31.90882 ! 17.20000 17.22682 -268.22120 31.95251 ! 17.20500 17.21192 -69.22340 31.10889 ! 17.21000 17.18186 281.37155 31.63926 ! 17.21500 17.24337 -283.67283 31.63351 ! 17.22000 17.22648 -64.80836 30.76231 ! 17.22500 17.19687 281.26886 31.30346 ! 17.23000 17.25405 -240.50186 31.40538 ! 17.23500 17.24224 -72.40646 30.62311 ! 17.24000 17.20763 323.74854 31.25146 ! 17.24500 17.26716 -221.62488 31.50677 ! 17.25000 17.25725 -72.51383 30.77142 ! 17.25500 17.22615 288.49620 31.31138 ! 17.26000 17.28031 -203.05561 31.52498 ! 17.26500 17.27393 -89.31803 30.79405 ! 17.27000 17.24453 254.66476 31.20741 ! 17.27500 17.28639 -113.91641 31.55929 ! 17.28000 17.28855 -85.51721 31.06070 ! 17.28500 17.25911 258.91588 31.49420 ! 17.29000 17.29790 -79.00305 31.94398 ! 17.29500 17.30368 -86.76726 31.52955 ! 17.30000 17.27192 280.80956 32.01466 ! 17.30500 17.31053 -55.30158 32.57843 ! 17.31000 17.32673 -167.28431 32.02197 ! 17.31500 17.28899 260.13455 32.25409 ! 17.32000 17.32530 -53.04789 32.77181 ! 17.32500 17.34332 -183.20145 32.18118 ! 17.33000 17.30949 205.09325 32.23591 ! 17.33500 17.34140 -63.95471 32.58876 ! 17.34000 17.35839 -183.88512 31.96916 ! 17.34500 17.32257 224.29928 32.07020 ! 17.35000 17.35593 -59.33005 32.48262 ! 17.35500 17.37692 -219.21190 31.78626 ! 17.36000 17.33526 247.37396 31.85667 ! 17.36500 17.36434 6.62196 32.49166 ! 17.37000 17.39050 -205.01426 31.99568 ! 17.37500 17.35378 212.20370 32.01365 ! 17.38000 17.37015 98.47710 32.79035 ! 17.38500 17.40906 -240.57712 32.43510 ! 17.39000 17.36941 205.91206 32.34844 ! 17.39500 17.38436 106.41151 33.12925 ! 17.40000 17.42151 -215.11922 32.85748 ! 17.40500 17.39329 117.13681 32.61252 ! 17.41000 17.39642 135.82504 33.24493 ! 17.41500 17.43309 -180.87118 33.13231 ! 17.42000 17.41650 35.01488 32.76767 ! 17.42500 17.40974 152.61968 33.23676 ! 17.43000 17.44720 -172.00790 33.18829 ! 17.43500 17.43428 7.19514 32.77626 ! 17.44000 17.42444 155.59486 33.18323 ! 17.44500 17.46292 -179.18971 33.12424 ! 17.45000 17.45373 -37.30903 32.58300 ! 17.45500 17.43521 197.90606 32.98449 ! 17.46000 17.48043 -204.28358 32.96855 ! 17.46500 17.47054 -55.44934 32.31921 ! 17.47000 17.44683 231.65582 32.75973 ! 17.47500 17.49256 -175.55437 32.89998 ! 17.48000 17.48926 -92.55929 32.22970 ! 17.48500 17.45695 280.52653 32.69962 ! 17.49000 17.50310 -130.97483 33.07350 ! 17.49500 17.50338 -83.77096 32.53663 ! 17.50000 17.47527 247.25682 32.94535 ! 17.50500 17.51220 -72.00593 33.38347 ! 17.51000 17.52085 -108.49584 32.93222 ! 17.51500 17.49393 210.71244 33.18776 ! 17.52000 17.52273 -27.33018 33.64622 ! 17.52500 17.54086 -158.58473 33.18143 ! 17.53000 17.51019 198.08642 33.28018 ! 17.53500 17.53792 -29.23106 33.70232 ! 17.54000 17.55499 -149.91256 33.25446 ! 17.54500 17.52768 173.18863 33.31265 ! 17.55000 17.55051 -5.09408 33.73289 ! 17.55500 17.56846 -134.63989 33.38356 ! 17.56000 17.55049 95.07534 33.28464 ! 17.56500 17.55715 78.51505 33.71862 ! 17.57000 17.58709 -170.87926 33.48771 ! 17.57500 17.56637 86.29578 33.27625 ! 17.58000 17.56887 111.33973 33.77034 ! 17.58500 17.59700 -120.00685 33.74867 ! 17.59000 17.58325 67.52937 33.61748 ! 17.59500 17.57860 164.00875 34.19632 ! 17.60000 17.61279 -127.90451 34.28658 ! 17.60500 17.60361 13.86534 34.00149 ! 17.61000 17.59122 187.80942 34.50567 ! 17.61500 17.62774 -127.36533 34.65678 ! 17.62000 17.62390 -39.04195 34.24077 ! 17.62500 17.60726 177.41508 34.58670 ! 17.63000 17.64481 -148.12532 34.65992 ! 17.63500 17.63999 -49.88165 34.16491 ! 17.64000 17.62108 189.21347 34.51323 ! 17.64500 17.65404 -90.44856 34.76015 ! 17.65000 17.65711 -71.06026 34.35637 ! 17.65500 17.63224 227.59540 34.74771 ! 17.66000 17.66723 -72.27589 35.13601 ! 17.66500 17.67857 -135.65412 34.61619 ! 17.67000 17.64471 252.94097 34.90940 ! 17.67500 17.68294 -79.44806 35.34314 ! 17.68000 17.70154 -215.40583 34.60600 ! 17.68500 17.65522 297.80952 34.81201 ! 17.69000 17.69561 -56.10809 35.41626 ! 17.69500 17.71727 -222.66968 34.71932 ! 17.70000 17.67162 283.80102 34.87215 ! 17.70500 17.70740 -23.95230 35.52177 ! 17.71000 17.73522 -252.17145 34.83146 ! 17.71500 17.68619 288.09156 34.92126 ! 17.72000 17.72195 -19.49905 35.59274 ! 17.72500 17.75481 -298.09506 34.79876 ! 17.73000 17.70472 252.84803 34.68564 ! 17.73500 17.73332 16.78573 35.35972 ! 17.74000 17.77435 -343.46194 34.54303 ! 17.74500 17.72681 181.85852 34.13902 ! 17.75000 17.73958 104.17746 34.85411 ! 17.75500 17.79108 -360.84505 34.21245 ! 17.76000 17.74844 115.64692 33.59945 ! 17.76500 17.74899 160.14496 34.28893 ! 17.77000 17.80716 -371.56781 33.76037 ! 17.77500 17.76410 109.01443 33.10399 ! 17.78000 17.75770 223.02730 33.93409 ! 17.78500 17.82384 -388.44039 33.52056 ! 17.79000 17.78413 58.74648 32.69633 ! 17.79500 17.77136 236.36477 33.43410 ! 17.80000 17.83392 -339.19127 33.17704 ! 17.80500 17.80609 -10.85648 32.30192 ! 17.81000 17.78204 279.59865 32.97377 ! 17.81500 17.84479 -297.89831 32.92802 ! 17.82000 17.82515 -51.50419 32.05452 ! 17.82500 17.79550 294.98360 32.66322 ! 17.83000 17.85023 -202.30761 32.89491 ! 17.83500 17.84533 -103.34343 32.13078 ! 17.84000 17.80744 325.63118 32.68650 ! 17.84500 17.86091 -159.09992 33.10283 ! 17.85000 17.86722 -172.15318 32.27469 ! 17.85500 17.81738 376.23354 32.78489 ! 17.86000 17.87092 -109.15882 33.45258 ! 17.86500 17.88731 -223.11001 32.62191 ! 17.87000 17.83724 327.61246 32.88317 ! 17.87500 17.87801 -30.13037 33.62687 ! 17.88000 17.90316 -231.56743 32.97263 ! 17.88500 17.85823 267.68902 33.06293 ! 17.89000 17.88883 11.73927 33.76150 ! 17.89500 17.91929 -242.87878 33.18365 ! 17.90000 17.87549 245.05094 33.18908 ! 17.90500 17.89544 95.64209 34.04082 ! 17.91000 17.93659 -265.89708 33.61518 ! 17.91500 17.89509 199.13166 33.44826 ! 17.92000 17.90223 177.68886 34.39032 ! 17.92500 17.95381 -288.09386 34.11430 ! 17.93000 17.91165 183.53996 33.85292 ! 17.93500 17.91539 196.12187 34.80207 ! 17.94000 17.96672 -267.19634 34.62439 ! 17.94500 17.93362 113.80399 34.24091 ! 17.95000 17.92644 235.61348 35.11445 ! 17.95500 17.98244 -274.44864 35.01736 ! 17.96000 17.95136 86.44557 34.54735 ! 17.96500 17.94221 227.87539 35.33316 ! 17.97000 17.99626 -262.58043 35.24639 ! 17.97500 17.96972 52.83195 34.72202 ! 17.98000 17.95359 264.05573 35.51424 ! 17.98500 18.00721 -222.13062 35.61905 ! 17.99000 17.99468 -46.81103 34.94670 ! 17.99500 17.96155 334.47285 35.66585 ! 18.00000 18.02498 -249.82585 35.87747 ! 18.00500 18.01500 -99.99086 35.00293 ! 18.01000 17.97791 320.93816 35.55530 ! 18.01500 18.03330 -183.01077 35.90012 ! 18.02000 18.03602 -160.22954 35.04202 ! 18.02500 17.99049 345.13066 35.50427 ! 18.03000 18.04009 -100.88575 36.11488 ! 18.03500 18.05680 -217.95818 35.31777 ! 18.04000 18.00099 390.09085 35.74810 ! 18.04500 18.04517 -1.71440 36.71904 ! 18.05000 18.07542 -254.15605 36.07937 ! 18.05500 18.01961 353.92369 36.32879 ! 18.06000 18.05513 48.67648 37.33529 ! 18.06500 18.09345 -284.48196 36.74577 ! 18.07000 18.04815 218.47116 36.58075 ! 18.07500 18.06642 85.80588 37.34144 ! 18.08000 18.11082 -308.18709 36.78549 ! 18.08500 18.06701 179.94083 36.46487 ! 18.09000 18.07750 124.99882 37.22722 ! 18.09500 18.12481 -298.05055 36.79459 ! 18.10000 18.08245 175.49703 36.48821 ! 18.10500 18.08353 214.65134 37.46358 ! 18.11000 18.13375 -237.45065 37.40658 ! 18.11500 18.10475 102.51174 37.06923 ! 18.12000 18.09344 265.59675 37.98950 ! 18.12500 18.14560 -205.99681 38.13850 ! 18.13000 18.12522 47.78436 37.74297 ! 18.13500 18.10570 293.00813 38.59495 ! 18.14000 18.15924 -192.39093 38.84650 ! 18.14500 18.14609 -10.90429 38.33826 ! 18.15000 18.12170 283.03068 39.01857 ! 18.15500 18.16968 -146.82973 39.35908 ! 18.16000 18.16391 -39.10333 38.89424 ! 18.16500 18.13798 270.17677 39.47193 ! 18.17000 18.18369 -136.94632 39.80500 ! 18.17500 18.18384 -88.36394 39.24173 ! 18.18000 18.15516 248.38251 39.64178 ! 18.18500 18.19699 -119.93649 39.96289 ! 18.19000 18.20620 -161.95393 39.25816 ! 18.19500 18.17335 216.53550 39.39462 ! 18.20000 18.20640 -63.96699 39.77604 ! 18.20500 18.22155 -165.46649 39.20246 ! 18.21000 18.19391 160.92573 39.19110 ! 18.21500 18.21635 -13.53803 39.55957 ! 18.22000 18.23382 -138.24333 39.18012 ! 18.22500 18.21344 115.55971 39.12341 ! 18.23000 18.22157 84.25062 39.62294 ! 18.23500 18.24897 -139.66626 39.48440 ! 18.24000 18.23304 69.61617 39.30927 ! 18.24500 18.23211 128.94264 39.80567 ! 18.25000 18.26164 -116.42560 39.83696 ! 18.25500 18.25321 17.90673 39.59066 ! 18.26000 18.24781 121.89269 39.94016 ! 18.26500 18.27361 -86.12819 40.02957 ! 18.27000 18.27039 -3.93165 39.80442 ! 18.27500 18.26138 136.24203 40.13520 ! 18.28000 18.28408 -40.76053 40.37390 ! 18.28500 18.29117 -61.73827 40.11766 ! 18.29000 18.27369 163.13065 40.37114 ! 18.29500 18.29640 -14.04479 40.74385 ! 18.30000 18.30813 -81.28451 40.50553 ! 18.30500 18.28799 170.11993 40.72762 ! 18.31000 18.30832 16.78540 41.19488 ! 18.31500 18.32807 -130.69496 40.91011 ! 18.32000 18.30527 147.32026 40.95167 ! 18.32500 18.31761 73.90269 41.50473 ! 18.33000 18.34187 -118.73367 41.39265 ! 18.33500 18.32375 112.51010 41.37709 ! 18.34000 18.32716 128.35325 41.97925 ! 18.34500 18.35627 -112.69926 42.01839 ! 18.35000 18.34674 32.63146 41.81822 ! 18.35500 18.33944 155.57237 42.28873 ! 18.36000 18.36913 -91.29075 42.44943 ! 18.36500 18.36243 25.71476 42.28549 ! 18.37000 18.35192 180.75082 42.80165 ! 18.37500 18.37892 -39.15510 43.15564 ! 18.38000 18.38699 -69.88218 42.88305 ! 18.38500 18.36246 225.37478 43.27178 ! 18.39000 18.38927 7.28236 43.85342 ! 18.39500 18.40925 -142.46013 43.51548 ! 18.40000 18.37951 204.89242 43.67156 ! 18.40500 18.40425 7.45127 44.20242 ! 18.41000 18.42665 -166.46713 43.80488 ! 18.41500 18.39588 191.16923 43.86663 ! 18.42000 18.41712 28.75080 44.41644 ! 18.42500 18.43947 -144.65522 44.12667 ! 18.43000 18.41295 170.45437 44.19117 ! 18.43500 18.43087 41.25451 44.72044 ! 18.44000 18.45626 -162.64560 44.41697 ! 18.44500 18.43107 139.27082 44.35853 ! 18.45000 18.44180 82.02502 44.91177 ! 18.45500 18.47238 -173.77048 44.68241 ! 18.46000 18.44936 106.43379 44.51406 ! 18.46500 18.45304 119.61977 45.07920 ! 18.47000 18.48548 -154.75111 44.99137 ! 18.47500 18.46668 83.20257 44.81250 ! 18.48000 18.46557 144.34562 45.38137 ! 18.48500 18.49643 -114.28789 45.45651 ! 18.49000 18.48336 66.38712 45.33676 ! 18.49500 18.47913 158.65497 45.89937 ! 18.50000 18.51390 -139.03662 45.94841 ! 18.50500 18.50468 3.15993 45.60872 ! 18.51000 18.49672 132.80523 45.94863 ! 18.51500 18.52600 -110.02777 46.00558 ! 18.52000 18.51971 2.90129 45.73776 ! 18.52500 18.51165 133.48437 46.07872 ! 18.53000 18.53860 -85.97061 46.19751 ! 18.53500 18.53647 -14.73184 45.94575 ! 18.54000 18.52022 197.75724 46.40332 ! 18.54500 18.55583 -108.28558 46.62700 ! 18.55000 18.55164 -16.37085 46.31535 ! 18.55500 18.53458 204.15978 46.78483 ! 18.56000 18.57383 -138.26176 46.94957 ! 18.56500 18.57314 -81.38200 46.40046 ! 18.57000 18.54503 249.68969 46.82123 ! 18.57500 18.58732 -123.19553 47.13747 ! 18.58000 18.58984 -98.38416 46.58352 ! 18.58500 18.55636 286.42433 47.05362 ! 18.59000 18.59887 -88.66119 47.54803 ! 18.59500 18.60902 -140.16169 46.97597 ! 18.60000 18.57168 283.22068 47.33362 ! 18.60500 18.60759 -25.90322 47.97691 ! 18.61000 18.63072 -207.23122 47.39407 ! 18.61500 18.59029 247.11143 47.49377 ! 18.62000 18.62141 -14.11120 48.07627 ! 18.62500 18.65108 -260.76557 47.38908 ! 18.63000 18.60887 211.30724 47.26544 ! 18.63500 18.63015 48.54618 47.91507 ! 18.64000 18.66528 -252.83069 47.40436 ! 18.64500 18.62659 184.06171 47.23244 ! 18.65000 18.63558 144.20689 48.05311 ! 18.65500 18.68086 -258.60301 47.76712 ! 18.66000 18.64392 160.80330 47.52262 ! 18.66500 18.65069 143.07798 48.28232 ! 18.67000 18.69583 -258.34545 47.99415 ! 18.67500 18.66358 114.19965 47.63379 ! 18.68000 18.66714 128.61661 48.24083 ! 18.68500 18.70904 -240.37204 47.96144 ! 18.69000 18.67925 107.52317 47.62932 ! 18.69500 18.67409 209.11197 48.42091 ! 18.70000 18.71995 -199.54309 48.44483 ! 18.70500 18.69427 107.26353 48.21413 ! 18.71000 18.68704 229.57265 49.05622 ! 18.71500 18.73053 -155.25270 49.24202 ! 18.72000 18.71690 31.02814 48.93146 ! 18.72500 18.70532 196.81443 49.50107 ! 18.73000 18.74334 -133.41674 49.65956 ! 18.73500 18.73795 -29.46986 49.25234 ! 18.74000 18.72009 199.10845 49.67644 ! 18.74500 18.75435 -93.47838 49.94051 ! 18.75000 18.75601 -60.07652 49.55663 ! 18.75500 18.73420 207.96856 49.92636 ! 18.76000 18.76144 -14.39739 50.41029 ! 18.76500 18.77180 -68.00664 50.20428 ! 18.77000 18.74963 203.70554 50.54352 ! 18.77500 18.77585 -8.48956 51.03156 ! 18.78000 18.79609 -160.88667 50.60812 ! 18.78500 18.76696 180.35601 50.65680 ! 18.79000 18.79199 -19.94762 51.05782 ! 18.79500 18.81302 -180.19010 50.55747 ! 18.80000 18.78504 149.64070 50.48110 ! 18.80500 18.79951 54.88475 50.99241 ! 18.81000 18.82727 -172.70477 50.69786 ! 18.81500 18.79868 163.21327 50.67413 ! 18.82000 18.81181 81.93657 51.28701 ! 18.82500 18.83552 -105.17182 51.22892 ! 18.83000 18.82338 66.15191 51.13137 ! 18.83500 18.82807 69.30477 51.47001 ! 18.84000 18.85095 -109.54332 51.36942 ! 18.84500 18.84421 7.92781 51.11538 ! 18.85000 18.84098 90.21226 51.36073 ! 18.85500 18.87163 -166.30407 51.17050 ! 18.86000 18.85902 9.78274 50.77919 ! 18.86500 18.85064 143.63030 51.16273 ! 18.87000 18.88205 -120.47396 51.22062 ! 18.87500 18.87522 -2.15217 50.91405 ! 18.88000 18.86201 179.89941 51.35842 ! 18.88500 18.89554 -105.38184 51.54471 ! 18.89000 18.89587 -58.70859 51.13449 ! 18.89500 18.88087 141.30017 51.34097 ! 18.90000 18.90746 -74.57582 51.50778 ! 18.90500 18.91550 -104.98257 51.05888 ! 18.91000 18.89655 134.48141 51.13263 ! 18.91500 18.91760 -26.04976 51.40371 ! 18.92000 18.92928 -92.84257 51.10648 ! 18.92500 18.90875 162.45846 51.28052 ! 18.93000 18.92861 13.85787 51.72131 ! 18.93500 18.94368 -86.78480 51.53899 ! 18.94000 18.92361 163.86345 51.73169 ! 18.94500 18.94258 24.19972 52.20185 ! 18.95000 18.96563 -156.27247 51.87166 ! 18.95500 18.94581 91.94991 51.71086 ! 18.96000 18.95391 60.90227 52.09299 ! 18.96500 18.97705 -120.47666 51.94405 ! 18.97000 18.96715 28.53645 51.71420 ! 18.97500 18.96657 84.26030 51.99619 ! 18.98000 18.98898 -89.82916 51.98227 ! 18.98500 18.98403 9.67426 51.78188 ! 18.99000 18.97247 175.28914 52.24429 ! 18.99500 19.00228 -72.78060 52.50056 ! 19.00000 19.00620 -62.02048 52.16356 ! 19.00500 18.99207 129.32021 52.33181 ! 19.01000 19.01584 -58.43765 52.50902 ! 19.01500 19.02591 -109.12658 52.09011 ! 19.02000 19.01316 68.36630 51.98821 ! 19.02500 19.02481 1.85432 52.16376 ! 19.03000 19.04276 -127.61109 51.84936 ! 19.03500 19.03319 18.09722 51.57558 ! 19.04000 19.02918 108.19251 51.89130 ! 19.04500 19.05501 -100.10682 51.91152 ! 19.05000 19.04856 14.36687 51.69717 ! 19.05500 19.04215 128.48948 52.05431 ! 19.06000 19.06684 -68.43357 52.20445 ! 19.06500 19.07100 -60.03082 51.88329 ! 19.07000 19.06114 88.64448 51.95482 ! 19.07500 19.07822 -32.16275 52.09603 ! 19.08000 19.08799 -79.87819 51.81592 ! 19.08500 19.07799 70.08734 51.79145 ! 19.09000 19.08916 8.39780 51.98766 ! 19.09500 19.10326 -82.63692 51.80206 ! 19.10000 19.09117 88.26984 51.81614 ! 19.10500 19.09899 60.09482 52.18706 ! 19.11000 19.11323 -32.28264 52.25659 ! 19.11500 19.10546 95.41408 52.41442 ! 19.12000 19.11296 70.39439 52.82894 ! 19.12500 19.13525 -102.48088 52.74872 ! 19.13000 19.12307 69.27365 52.66570 ! 19.13500 19.12975 52.50479 52.97015 ! 19.14000 19.15310 -131.00614 52.77389 ! 19.14500 19.14244 25.55232 52.51026 ! 19.15000 19.13663 133.73476 52.90848 ! 19.15500 19.16302 -80.24776 53.04220 ! 19.16000 19.16060 -6.04180 52.82647 ! 19.16500 19.14232 226.82431 53.37843 ! 19.17000 19.16809 19.13840 53.99333 ! 19.17500 19.17776 -27.63900 53.97208 ! 19.18000 19.15724 227.55324 54.47187 ! 19.18500 19.18695 -19.49201 54.99202 ! 19.19000 19.20050 -105.02029 54.68074 ! 19.19500 19.17949 155.06074 54.80584 ! 19.20000 19.20074 -7.38711 55.17503 ! 19.20500 19.22207 -170.66615 54.72989 ! 19.21000 19.19964 103.62875 54.56230 ! 19.21500 19.20851 64.85199 54.98350 ! 19.22000 19.23259 -125.94181 54.83078 ! 19.22500 19.21437 106.28092 54.78162 ! 19.23000 19.21892 110.80239 55.32433 ! 19.23500 19.24667 -116.65087 55.30971 ! 19.24000 19.23157 84.28298 55.22879 ! 19.24500 19.23321 117.88246 55.73421 ! 19.25000 19.26661 -166.06058 55.61376 ! 19.25500 19.25138 36.17272 55.28904 ! 19.26000 19.24693 130.74080 55.70632 ! 19.26500 19.28135 -163.48831 55.62446 ! 19.27000 19.26808 19.17077 55.26366 ! 19.27500 19.25662 183.76395 55.77100 ! 19.28000 19.29297 -129.66056 55.90626 ! 19.28500 19.28764 -26.44271 55.51600 ! 19.29000 19.26786 221.43966 56.00349 ! 19.29500 19.29856 -35.55928 56.46819 ! 19.30000 19.31215 -121.49626 56.07555 ! 19.30500 19.28469 203.07669 56.27950 ! 19.31000 19.30973 2.70833 56.79397 ! 19.31500 19.33135 -163.49259 56.39201 ! 19.32000 19.30369 163.10646 56.39104 ! 19.32500 19.31791 70.90074 56.97606 ! 19.33000 19.34828 -182.80696 56.69629 ! 19.33500 19.32022 147.83032 56.60885 ! 19.34000 19.32992 100.78595 57.23039 ! 19.34500 19.35722 -122.24299 57.17675 ! 19.35000 19.34328 67.23763 57.03924 ! 19.35500 19.34208 129.19026 57.53031 ! 19.36000 19.36953 -95.34272 57.61493 ! 19.36500 19.36353 14.69288 57.41330 ! 19.37000 19.35722 127.78254 57.76949 ! 19.37500 19.38467 -96.67162 57.84727 ! 19.38000 19.37987 1.25019 57.60871 ! 19.38500 19.37186 131.35528 57.94023 ! 19.39000 19.40086 -108.60591 57.99710 ! 19.39500 19.39654 -15.42084 57.68703 ! 19.40000 19.38594 140.63018 58.00006 ! 19.40500 19.40936 -43.64472 58.24252 ! 19.41000 19.41559 -55.86327 57.99375 ! 19.41500 19.39482 201.83879 58.35869 ! 19.42000 19.42187 -18.74124 58.81643 ! 19.42500 19.42755 -25.52373 58.70577 ! 19.43000 19.41649 135.08945 58.97968 ! 19.43500 19.43706 -20.59776 59.26591 ! 19.44000 19.44522 -52.24905 59.08380 ! 19.44500 19.43686 81.36205 59.15658 ! 19.45000 19.45301 -30.10842 59.28471 ! 19.45500 19.46426 -92.63052 58.97787 ! 19.46000 19.45042 95.82502 58.98585 ! 19.46500 19.46890 -38.98189 59.12796 ! 19.47000 19.47865 -86.50063 58.81425 ! 19.47500 19.46318 118.21070 58.89353 ! 19.48000 19.48125 -12.49449 59.15782 ! 19.48500 19.49146 -64.56485 58.96517 ! 19.49000 19.47866 113.35690 59.08715 ! 19.49500 19.49415 8.54387 59.39190 ! 19.50000 19.50630 -63.00901 59.25574 ! 19.50500 19.49391 110.91734 59.37551 ! 19.51000 19.50776 22.39645 59.70880 ! 19.51500 19.51832 -33.17807 59.68184 ! 19.52000 19.50696 130.44764 59.92502 ! 19.52500 19.52123 37.67756 60.34533 ! 19.53000 19.53295 -29.50084 60.36577 ! 19.53500 19.52482 101.75222 60.54640 ! 19.54000 19.53429 57.08827 60.94350 ! 19.54500 19.55019 -51.85064 60.95659 ! 19.55000 19.54483 51.68935 60.95619 ! 19.55500 19.54791 70.91385 61.26270 ! 19.56000 19.56711 -71.10266 61.26223 ! 19.56500 19.56391 10.86578 61.11164 ! 19.57000 19.56412 58.79332 61.28578 ! 19.57500 19.57716 -21.56675 61.37885 ! 19.58000 19.58022 -2.20335 61.31942 ! 19.58500 19.58124 37.56310 61.40782 ! 19.59000 19.58553 44.65087 61.61336 ! 19.59500 19.59152 34.76027 61.81189 ! 19.60000 19.59752 24.79744 61.96078 ! 19.60500 19.60336 16.43993 62.06387 ! 19.61000 19.60577 42.34584 62.21084 ! 19.61500 19.61601 -10.06624 62.29154 ! 19.62000 19.61364 63.60405 62.42538 ! 19.62500 19.61938 56.15594 62.72478 ! 19.63000 19.63695 -69.45290 62.69154 ! 19.63500 19.63114 38.56783 62.61433 ! 19.64000 19.63762 23.77445 62.77018 ! 19.64500 19.65366 -86.57421 62.61318 ! 19.65000 19.64754 24.59327 62.45823 ! 19.65500 19.64723 77.72884 62.71404 ! 19.66000 19.67246 -124.58449 62.59690 ! 19.66500 19.66331 16.91581 62.32773 ! 19.67000 19.65747 125.32515 62.68333 ! 19.67500 19.68333 -83.32515 62.78833 ! 19.68000 19.68508 -50.81362 62.45298 ! 19.68500 19.66784 171.57694 62.75489 ! 19.69000 19.69571 -57.06109 63.04118 ! 19.69500 19.69963 -46.26199 62.78287 ! 19.70000 19.68178 182.22614 63.12278 ! 19.70500 19.70652 -15.19493 63.54036 ! 19.71000 19.71593 -59.31625 63.35408 ! 19.71500 19.69124 237.63669 63.79988 ! 19.72000 19.72139 -13.91600 64.35918 ! 19.72500 19.73477 -97.66416 64.08023 ! 19.73000 19.70983 201.71319 64.34036 ! 19.73500 19.73093 40.69298 64.94637 ! 19.74000 19.75334 -133.37008 64.71468 ! 19.74500 19.72858 164.21667 64.79180 ! 19.75000 19.74299 70.12849 65.37766 ! 19.75500 19.76976 -147.56445 65.18407 ! 19.76000 19.74531 146.88357 65.18237 ! 19.76500 19.75496 100.36738 65.80049 ! 19.77000 19.78489 -148.89881 65.67917 ! 19.77500 19.76313 118.73641 65.60376 ! 19.78000 19.76403 159.67715 66.29979 ! 19.78500 19.80162 -166.20189 66.28348 ! 19.79000 19.77869 113.10517 66.15074 ! 19.79500 19.77853 164.73445 66.84534 ! 19.80000 19.81259 -125.89480 66.94244 ! 19.80500 19.80239 26.06675 66.69287 ! 19.81000 19.78638 236.18892 67.34851 ! 19.81500 19.83126 -162.59920 67.53248 ! 19.82000 19.82102 -10.16982 67.10056 ! 19.82500 19.80299 220.14565 67.62550 ! 19.83000 19.84825 -182.49191 67.71963 ! 19.83500 19.83661 -16.11922 67.22310 ! 19.84000 19.82358 164.21904 67.59335 ! 19.84500 19.85987 -148.66232 67.63225 ! 19.85000 19.85591 -59.09671 67.11285 ! 19.85500 19.83772 172.80713 67.39712 ! 19.86000 19.87192 -119.22285 67.53108 ! 19.86500 19.87204 -70.42415 67.05697 ! 19.87000 19.85173 182.65733 67.33755 ! 19.87500 19.88511 -101.09737 67.54145 ! 19.88000 19.88886 -88.58733 67.06724 ! 19.88500 19.86796 170.38863 67.27174 ! 19.89000 19.89913 -91.33399 67.46938 ! 19.89500 19.91158 -165.82301 66.82649 ! 19.90000 19.88196 180.39236 66.86291 ! 19.90500 19.90952 -45.23894 67.20079 ! 19.91000 19.92923 -192.29051 66.60697 ! 19.91500 19.89752 174.80461 66.56325 ! 19.92000 19.91856 14.36228 67.03617 ! 19.92500 19.94547 -204.73694 66.56024 ! 19.93000 19.90972 202.79992 66.55539 ! 19.93500 19.92730 76.95733 67.25479 ! 19.94000 19.96168 -216.80036 66.90518 ! 19.94500 19.93189 131.07263 66.69086 ! 19.95000 19.93488 151.22482 67.39660 ! 19.95500 19.97382 -188.22419 67.30410 ! 19.96000 19.95192 80.76314 67.03545 ! 19.96500 19.94272 222.78876 67.79433 ! 19.97000 19.98855 -185.51616 67.88751 ! 19.97500 19.97429 7.05711 67.44136 ! 19.98000 19.95330 266.96066 68.12641 ! 19.98500 20.00327 -182.71099 68.33703 ! 19.99000 19.99876 -87.60722 67.66124 ! 19.99500 19.96810 269.04786 68.11484 *** test/jar/mdout.jar.save 2007-02-13 17:59:30.000000000 -0500 --- test/jar/mdout.jar.save 2007-02-13 17:51:57.000000000 -0500 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/07/2006 at 11:35:27 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 02/13/2007 at 17:33:44 [-O]verwriting output File Assignments: *************** *** 20,28 **** |INPDIP: inpdip |RSTDIP: rstdip ! Here is the input file: ! test of Jarzynski for a distance in DNA &cntrl nstlim=1000, cut=12.0, igb=1, saltcon=0.1, --- 20,28 ---- |INPDIP: inpdip |RSTDIP: rstdip ! Here is the input file: ! test of Jarzynski for a distance in DNA &cntrl nstlim=1000, cut=12.0, igb=1, saltcon=0.1, *************** *** 140,146 **** ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -85.000 R2A= 20.000 R3A= 20.000 R4A= 115.000 RK2A= 0.000 RK3A= 0.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 --- 140,146 ---- ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -85.000 R2A= 20.000 R3A= 20.000 R4A= 115.000 RK2A=5000.000 RK3A= 5000.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 *************** *** 154,293 **** -------------------------------------------------------------------------------- ! NSTEP = 100 TIME(PS) = 130.200 TEMP(K) = 300.39 PRESS = 0.0 ! Etot = -3506.6831 EKtot = 507.4000 EPtot = -4014.0830 ! BOND = 180.0387 ANGLE = 338.9125 DIHED = 410.3775 ! 1-4 NB = 160.8776 1-4 EEL = -2295.2684 VDWAALS = -358.1776 ! EELEC = 275.4391 EGB = -2789.8143 RESTRAINT = 63.5319 ! EAMBER (non-restraint) = -4077.6149 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 63.532 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 200 TIME(PS) = 130.400 TEMP(K) = 294.57 PRESS = 0.0 ! Etot = -3519.5986 EKtot = 497.5652 EPtot = -4017.1638 ! BOND = 195.9159 ANGLE = 341.4667 DIHED = 402.8878 ! 1-4 NB = 166.5165 1-4 EEL = -2301.4014 VDWAALS = -344.1516 ! EELEC = 157.0565 EGB = -2681.6552 RESTRAINT = 46.2011 ! EAMBER (non-restraint) = -4063.3650 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 46.201 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 300 TIME(PS) = 130.600 TEMP(K) = 302.53 PRESS = 0.0 ! Etot = -3543.9709 EKtot = 511.0119 EPtot = -4054.9828 ! BOND = 174.0769 ANGLE = 353.8002 DIHED = 426.2063 ! 1-4 NB = 165.8246 1-4 EEL = -2304.7403 VDWAALS = -347.6582 ! EELEC = -19.7751 EGB = -2507.5177 RESTRAINT = 4.8004 ! EAMBER (non-restraint) = -4059.7832 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 4.800 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 400 TIME(PS) = 130.800 TEMP(K) = 286.89 PRESS = 0.0 ! Etot = -3573.0860 EKtot = 484.5831 EPtot = -4057.6691 ! BOND = 167.4048 ANGLE = 350.3364 DIHED = 422.0549 ! 1-4 NB = 169.0187 1-4 EEL = -2301.2915 VDWAALS = -343.4044 ! EELEC = -304.0677 EGB = -2218.8697 RESTRAINT = 1.1494 ! EAMBER (non-restraint) = -4058.8186 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 1.149 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 500 TIME(PS) = 131.000 TEMP(K) = 298.38 PRESS = 0.0 ! Etot = -3548.0141 EKtot = 504.0057 EPtot = -4052.0198 ! BOND = 171.4365 ANGLE = 362.4069 DIHED = 422.4925 ! 1-4 NB = 162.5593 1-4 EEL = -2327.0485 VDWAALS = -332.8485 ! EELEC = 149.8467 EGB = -2662.0177 RESTRAINT = 1.1529 ! EAMBER (non-restraint) = -4053.1728 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 1.153 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 600 TIME(PS) = 131.200 TEMP(K) = 300.49 PRESS = 0.0 ! Etot = -3525.9729 EKtot = 507.5633 EPtot = -4033.5361 ! BOND = 194.6926 ANGLE = 344.7047 DIHED = 426.5716 ! 1-4 NB = 162.4570 1-4 EEL = -2299.9018 VDWAALS = -331.6913 ! EELEC = 256.9920 EGB = -2787.3930 RESTRAINT = 0.0319 ! EAMBER (non-restraint) = -4033.5681 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.032 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 700 TIME(PS) = 131.400 TEMP(K) = 291.00 PRESS = 0.0 ! Etot = -3561.6451 EKtot = 491.5256 EPtot = -4053.1706 ! BOND = 169.0245 ANGLE = 337.6854 DIHED = 429.8634 ! 1-4 NB = 163.0898 1-4 EEL = -2266.2580 VDWAALS = -332.1303 ! EELEC = -146.0098 EGB = -2409.2164 RESTRAINT = 0.7808 ! EAMBER (non-restraint) = -4053.9514 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.781 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 800 TIME(PS) = 131.600 TEMP(K) = 312.24 PRESS = 0.0 ! Etot = -3535.6979 EKtot = 527.4108 EPtot = -4063.1087 ! BOND = 168.4843 ANGLE = 332.5533 DIHED = 425.2696 ! 1-4 NB = 167.2192 1-4 EEL = -2282.0794 VDWAALS = -338.8402 ! EELEC = 189.7250 EGB = -2725.6846 RESTRAINT = 0.2442 ! EAMBER (non-restraint) = -4063.3529 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.244 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 900 TIME(PS) = 131.800 TEMP(K) = 303.50 PRESS = 0.0 ! Etot = -3528.2770 EKtot = 512.6485 EPtot = -4040.9255 ! BOND = 170.4902 ANGLE = 365.4455 DIHED = 427.9136 ! 1-4 NB = 169.9591 1-4 EEL = -2333.3101 VDWAALS = -336.7339 ! EELEC = 336.9929 EGB = -2842.0543 RESTRAINT = 0.3715 ! EAMBER (non-restraint) = -4041.2970 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.372 Angle = 0.000 Torsion = 0.000 =============================================================================== ! | RE_POSITION Moving by -0.108593 -0.223114 -0.030211 ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 282.24 PRESS = 0.0 ! Etot = -3544.5799 EKtot = 476.7281 EPtot = -4021.3080 ! BOND = 193.1718 ANGLE = 334.9840 DIHED = 433.2657 ! 1-4 NB = 170.2935 1-4 EEL = -2303.5595 VDWAALS = -326.6775 ! EELEC = 79.1435 EGB = -2602.0110 RESTRAINT = 0.0815 ! EAMBER (non-restraint) = -4021.3895 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.082 Angle = 0.000 Torsion = 0.000 =============================================================================== A V E R A G E S O V E R 1000 S T E P S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 304.47 PRESS = 0.0 ! Etot = -3528.1878 EKtot = 514.2873 EPtot = -4042.4750 ! BOND = 177.4347 ANGLE = 348.1964 DIHED = 422.9350 ! 1-4 NB = 165.0279 1-4 EEL = -2307.6270 VDWAALS = -338.9735 ! EELEC = 111.0131 EGB = -2635.8215 RESTRAINT = 15.3399 ! EAMBER (non-restraint) = -4057.8150 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.082 Angle = 0.000 Torsion = 0.000 =============================================================================== R M S F L U C T U A T I O N S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 9.71 PRESS = 0.0 ! Etot = 35.3405 EKtot = 16.3992 EPtot = 38.4362 ! BOND = 11.2426 ANGLE = 13.6139 DIHED = 9.5806 ! 1-4 NB = 5.4138 1-4 EEL = 15.5164 VDWAALS = 8.7009 ! EELEC = 179.1226 EGB = 176.4066 RESTRAINT = 39.6349 ! EAMBER (non-restraint) = -1.1988 ------------------------------------------------------------------------------ --- 154,293 ---- -------------------------------------------------------------------------------- ! NSTEP = 100 TIME(PS) = 130.200 TEMP(K) = 306.37 PRESS = 0.0 ! Etot = -3555.6629 EKtot = 517.5002 EPtot = -4073.1632 ! BOND = 174.7045 ANGLE = 338.2921 DIHED = 410.3289 ! 1-4 NB = 160.3255 1-4 EEL = -2294.9256 VDWAALS = -358.1246 ! EELEC = 275.8943 EGB = -2790.6165 RESTRAINT = 10.9583 ! EAMBER (non-restraint) = -4084.1215 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 10.958 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 200 TIME(PS) = 130.400 TEMP(K) = 302.53 PRESS = 0.0 ! Etot = -3542.1430 EKtot = 511.0032 EPtot = -4053.1462 ! BOND = 191.4368 ANGLE = 337.5217 DIHED = 402.7540 ! 1-4 NB = 166.9969 1-4 EEL = -2301.7446 VDWAALS = -344.2424 ! EELEC = 150.4864 EGB = -2674.8483 RESTRAINT = 18.4935 ! EAMBER (non-restraint) = -4071.6397 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 18.493 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 300 TIME(PS) = 130.600 TEMP(K) = 303.37 PRESS = 0.0 ! Etot = -3539.3165 EKtot = 512.4194 EPtot = -4051.7359 ! BOND = 171.9514 ANGLE = 352.8783 DIHED = 426.1839 ! 1-4 NB = 166.0727 1-4 EEL = -2304.7966 VDWAALS = -347.6238 ! EELEC = 55.3934 EGB = -2582.4074 RESTRAINT = 10.6125 ! EAMBER (non-restraint) = -4062.3483 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 10.612 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 400 TIME(PS) = 130.800 TEMP(K) = 286.21 PRESS = 0.0 ! Etot = -3567.8216 EKtot = 483.4386 EPtot = -4051.2602 ! BOND = 166.7816 ANGLE = 348.4154 DIHED = 422.0378 ! 1-4 NB = 169.1028 1-4 EEL = -2301.3822 VDWAALS = -343.4771 ! EELEC = -297.5783 EGB = -2225.1941 RESTRAINT = 10.0339 ! EAMBER (non-restraint) = -4061.2941 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 10.034 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 500 TIME(PS) = 131.000 TEMP(K) = 298.17 PRESS = 0.0 ! Etot = -3548.7460 EKtot = 503.6510 EPtot = -4052.3971 ! BOND = 172.2756 ANGLE = 362.3630 DIHED = 422.7017 ! 1-4 NB = 162.4538 1-4 EEL = -2327.0111 VDWAALS = -332.8332 ! EELEC = 109.3990 EGB = -2622.0967 RESTRAINT = 0.3509 ! EAMBER (non-restraint) = -4052.7479 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.351 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 600 TIME(PS) = 131.200 TEMP(K) = 300.34 PRESS = 0.0 ! Etot = -3520.7298 EKtot = 507.3115 EPtot = -4028.0413 ! BOND = 194.3211 ANGLE = 344.6611 DIHED = 426.0141 ! 1-4 NB = 162.8848 1-4 EEL = -2299.5569 VDWAALS = -331.8627 ! EELEC = 256.4433 EGB = -2786.5398 RESTRAINT = 5.5936 ! EAMBER (non-restraint) = -4033.6349 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 5.594 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 700 TIME(PS) = 131.400 TEMP(K) = 289.96 PRESS = 0.0 ! Etot = -3563.0913 EKtot = 489.7765 EPtot = -4052.8678 ! BOND = 169.9222 ANGLE = 338.5990 DIHED = 429.3771 ! 1-4 NB = 162.9951 1-4 EEL = -2268.0655 VDWAALS = -332.1234 ! EELEC = -213.0572 EGB = -2341.7736 RESTRAINT = 1.2586 ! EAMBER (non-restraint) = -4054.1264 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 1.259 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 800 TIME(PS) = 131.600 TEMP(K) = 313.05 PRESS = 0.0 ! Etot = -3535.8198 EKtot = 528.7695 EPtot = -4064.5893 ! BOND = 168.3110 ANGLE = 331.1574 DIHED = 426.3045 ! 1-4 NB = 167.4052 1-4 EEL = -2283.1829 VDWAALS = -338.6136 ! EELEC = 170.6526 EGB = -2706.8883 RESTRAINT = 0.2649 ! EAMBER (non-restraint) = -4064.8542 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.265 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 900 TIME(PS) = 131.800 TEMP(K) = 302.41 PRESS = 0.0 ! Etot = -3529.4020 EKtot = 510.7988 EPtot = -4040.2008 ! BOND = 170.8129 ANGLE = 366.1530 DIHED = 428.9461 ! 1-4 NB = 170.6147 1-4 EEL = -2332.7476 VDWAALS = -337.2550 ! EELEC = 388.0932 EGB = -2894.8218 RESTRAINT = 0.0036 ! EAMBER (non-restraint) = -4040.2045 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.004 Angle = 0.000 Torsion = 0.000 =============================================================================== ! | RE_POSITION Moving by -0.114879 -0.200435 -0.095515 ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 283.26 PRESS = 0.0 ! Etot = -3538.1861 EKtot = 478.4592 EPtot = -4016.6454 ! BOND = 193.3650 ANGLE = 338.0242 DIHED = 432.7961 ! 1-4 NB = 170.0239 1-4 EEL = -2303.0023 VDWAALS = -326.4716 ! EELEC = 6.3713 EGB = -2531.3715 RESTRAINT = 3.6193 ! EAMBER (non-restraint) = -4020.2647 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 3.619 Angle = 0.000 Torsion = 0.000 =============================================================================== A V E R A G E S O V E R 1000 S T E P S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 304.06 PRESS = 0.0 ! Etot = -3527.1321 EKtot = 513.5959 EPtot = -4040.7280 ! BOND = 177.3580 ANGLE = 348.1800 DIHED = 423.0499 ! 1-4 NB = 165.1157 1-4 EEL = -2307.6147 VDWAALS = -338.9773 ! EELEC = 109.7096 EGB = -2634.7991 RESTRAINT = 17.2500 ! EAMBER (non-restraint) = -4057.9779 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 3.619 Angle = 0.000 Torsion = 0.000 =============================================================================== R M S F L U C T U A T I O N S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 9.64 PRESS = 0.0 ! Etot = 36.7149 EKtot = 16.2783 EPtot = 39.8006 ! BOND = 11.1642 ANGLE = 13.6353 DIHED = 9.6620 ! 1-4 NB = 5.3189 1-4 EEL = 15.4355 VDWAALS = 8.6531 ! EELEC = 187.1923 EGB = 184.1089 RESTRAINT = 41.0298 ! EAMBER (non-restraint) = -1.2292 ------------------------------------------------------------------------------ *************** *** 304,336 **** ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ | RMS deviation from ideal bonds : 0.0280 ! | RMS deviation from ideal angles: 4.205 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.01 ( 0.01% of Total) ! | Calc gb radii 32.40 (25.92% of Gen B) ! | Calc gb diag 57.41 (45.93% of Gen B) ! | Calc gb off-diag 35.17 (28.14% of Gen B) ! | Gen Born time 124.98 (100.0% of Nonbo) ! | Nonbond force 124.98 (96.97% of Force) ! | Bond/Angle/Dihedral 3.85 ( 2.99% of Force) ! | Other 0.05 ( 0.04% of Force) ! | Force time 128.87 (99.46% of Runmd) ! | Shake time 0.06 ( 0.05% of Runmd) ! | Verlet update time 0.61 ( 0.47% of Runmd) ! | Other 0.03 ( 0.02% of Runmd) ! | Runmd Time 129.58 (100.0% of Total) ! | Other 0.11 ( 0.08% of Total) ! | Total time 129.70 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 11:35:27.250 on 03/07/2006 ! | Setup done at 11:35:27.406 on 03/07/2006 ! | Run done at 11:37:36.984 on 03/07/2006 | wallclock() was called 24010 times --- 304,339 ---- ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ + C4' RC 5 -- C4' RG 16: 20.017 20.000 0.017 1.417 d 0: 0 + Total distance penalty: 1.417 | RMS deviation from ideal bonds : 0.0280 ! | RMS deviation from ideal angles: 4.219 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.04% of Total) ! | Calc gb radii 17.68 (30.09% of Gen B) ! | Calc gb diag 30.54 (51.96% of Gen B) ! | Calc gb off-diag 10.54 (17.94% of Gen B) ! | Other 0.00 ( 0.01% of Gen B) ! | Gen Born time 58.76 (100.0% of Nonbo) ! | Nonbond force 58.76 (97.64% of Force) ! | Bond/Angle/Dihedral 1.37 ( 2.27% of Force) ! | Other 0.05 ( 0.08% of Force) ! | Force time 60.18 (99.08% of Runmd) ! | Shake time 0.05 ( 0.08% of Runmd) ! | Verlet update time 0.50 ( 0.83% of Runmd) ! | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 60.74 (99.82% of Total) ! | Other 0.09 ( 0.15% of Total) ! | Total time 60.85 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 17:33:44.650 on 02/13/2007 ! | Setup done at 17:33:44.766 on 02/13/2007 ! | Run done at 17:34:45.509 on 02/13/2007 | wallclock() was called 24010 times *** test/jar_multi/dist_vs_t.000.save 2006-04-03 21:09:51.000000000 -0400 --- test/jar_multi/dist_vs_t.000.save 2007-02-13 18:15:06.000000000 -0500 *************** *** 1,1000 **** 15.00000 15.12396 -1239.55482 0.00000 ! 15.00500 14.75768 2470.68119 3.07782 ! 15.01000 15.13490 -1246.46571 6.13835 ! 15.01500 15.15041 -1350.03026 -0.35289 ! 15.02000 14.77085 2481.56731 2.47596 ! 15.02500 15.12423 -987.34073 6.21152 ! 15.03000 15.18296 -1520.41603 -0.05787 ! 15.03500 14.79016 2431.22399 2.21915 ! 15.04000 15.10949 -689.36203 6.57381 ! 15.04500 15.22195 -1753.56266 0.46649 ! 15.05000 14.81786 2298.16761 1.82801 ! 15.05500 15.09158 -361.73991 6.66908 ! 15.06000 15.25846 -1960.73753 0.86288 ! 15.06500 14.85072 2114.95339 1.24842 ! 15.07000 15.06587 40.70437 6.63757 ! 15.07500 15.29385 -2155.70871 1.35006 ! 15.08000 14.88381 1930.50868 0.78706 ! 15.08500 15.04306 412.23949 6.64393 ! 15.09000 15.31601 -2219.41349 2.12599 ! 15.09500 14.92575 1660.38648 0.72842 ! 15.10000 15.02807 704.89167 6.64162 ! 15.10500 15.33758 -2276.94736 2.71148 ! 15.11000 14.97830 1288.05395 0.23925 ! 15.11500 15.00608 1064.14681 6.11975 ! 15.12000 15.35021 -2246.82508 3.16305 ! 15.12500 15.03175 909.19026 -0.18103 ! 15.13000 14.98599 1402.69202 5.59867 ! 15.13500 15.35377 -2128.59978 3.78390 ! 15.14000 15.08176 566.11956 -0.12230 ! 15.14500 14.97391 1661.32801 5.44632 ! 15.15000 15.34261 -1868.32165 4.92884 ! 15.15500 15.14285 117.74838 0.55240 ! 15.16000 14.96654 1872.64901 5.52840 ! 15.16500 15.32568 -1553.78301 6.32556 ! 15.17000 15.21632 -447.42888 1.32253 ! 15.17500 14.97080 1970.52988 5.13028 ! 15.18000 15.30366 -1192.08920 7.07639 ! 15.18500 15.28287 -942.45174 1.74003 ! 15.19000 14.98704 1952.45317 4.26504 ! 15.19500 15.26318 -655.18980 7.50820 ! 15.20000 15.33924 -1336.69421 2.52849 ! 15.20500 15.01449 1826.98171 3.75420 ! 15.21000 15.22147 -109.91778 8.04686 ! 15.21500 15.38463 -1623.38359 3.71361 ! 15.22000 15.05436 1583.47705 3.61384 ! 15.22500 15.18610 371.49187 8.50127 ! 15.23000 15.41923 -1805.25106 4.91687 ! 15.23500 15.10935 1197.47357 3.39743 ! 15.24000 15.14704 884.96734 8.60353 ! 15.24500 15.44132 -1866.99659 6.14845 ! 15.25000 15.17448 717.46269 3.27462 ! 15.25500 15.11764 1303.50519 8.32704 ! 15.26000 15.44189 -1724.29127 7.27507 ! 15.26500 15.24813 159.76136 3.36375 ! 15.27000 15.09791 1628.01209 7.83318 ! 15.27500 15.42378 -1405.95989 8.38831 ! 15.28000 15.31846 -363.05860 3.96577 ! 15.28500 15.09796 1763.82719 7.46769 ! 15.29000 15.39762 -1013.79712 9.34276 ! 15.29500 15.38829 -877.83179 4.61369 ! 15.30000 15.11666 1723.38545 6.72758 ! 15.30500 15.35006 -423.13305 9.97821 ! 15.31000 15.45448 -1355.24764 5.53225 ! 15.31500 15.15401 1508.51568 5.91542 ! 15.32000 15.29521 232.02973 10.26679 ! 15.32500 15.50263 -1660.84801 6.69474 ! 15.33000 15.21057 1115.49019 5.33135 ! 15.33500 15.24883 803.93616 10.12991 ! 15.34000 15.51945 -1672.45166 7.95863 ! 15.34500 15.28561 552.89511 5.15973 ! 15.35000 15.21414 1263.46755 9.70064 ! 15.35500 15.51227 -1461.04038 9.20671 ! 15.36000 15.37070 -99.31383 5.30582 ! 15.36500 15.20225 1508.67497 8.82923 ! 15.37000 15.48208 -1037.90121 10.00616 ! 15.37500 15.45190 -711.36423 5.63300 ! 15.38000 15.21610 1514.47359 7.64077 ! 15.38500 15.43624 -472.97253 10.24452 ! 15.39000 15.51718 -1172.56326 6.13068 ! 15.39500 15.25271 1310.52042 6.47558 ! 15.40000 15.38373 149.68945 10.12610 ! 15.40500 15.56015 -1425.86561 6.93566 ! 15.41000 15.30782 938.01161 5.71603 ! 15.41500 15.33613 723.20997 9.86908 ! 15.42000 15.57632 -1431.89725 8.09736 ! 15.42500 15.38138 399.13800 5.51546 ! 15.43000 15.30276 1162.93103 9.42064 ! 15.43500 15.56588 -1194.88921 9.34074 ! 15.44000 15.46721 -248.19012 5.73304 ! 15.44500 15.29389 1376.64877 8.55419 ! 15.45000 15.52906 -719.44849 10.19719 ! 15.45500 15.54400 -809.05540 6.37593 ! 15.46000 15.31268 1337.66877 7.69746 ! 15.46500 15.47269 -69.77284 10.86720 ! 15.47000 15.60587 -1230.97476 7.61533 ! 15.47500 15.36635 983.28018 6.99610 ! 15.48000 15.41792 561.23859 10.85739 ! 15.48500 15.63318 -1338.06488 8.91533 ! 15.49000 15.44849 374.38532 6.50613 ! 15.49500 15.37625 1069.97418 10.11703 ! 15.50000 15.62946 -1165.10252 9.87921 ! 15.50500 15.53968 -311.81721 6.18691 ! 15.51000 15.36581 1294.85354 8.64450 ! 15.51500 15.58694 -645.28854 10.26841 ! 15.52000 15.62075 -902.71961 6.39839 ! 15.52500 15.39476 1165.63935 7.05569 ! 15.53000 15.52176 73.64458 10.15390 ! 15.53500 15.67288 -1231.31167 7.25973 ! 15.54000 15.46175 698.03187 5.92653 ! 15.54500 15.45649 788.64320 9.64322 ! 15.55000 15.68272 -1181.23303 8.66175 ! 15.55500 15.55331 15.00359 5.74617 ! 15.56000 15.42847 1167.94461 8.70354 ! 15.56500 15.65201 -771.80072 9.69390 ! 15.57000 15.63962 -616.86686 6.22223 ! 15.57500 15.44337 1164.88284 7.59227 ! 15.58000 15.59512 -133.69338 10.17025 ! 15.58500 15.70448 -1054.97831 7.19857 ! 15.59000 15.49741 816.67792 6.60282 ! 15.59500 15.52942 577.77896 10.08896 ! 15.60000 15.72954 -1139.95977 8.68351 ! 15.60500 15.58345 189.43588 6.30720 ! 15.61000 15.49238 1032.74218 9.36264 ! 15.61500 15.70462 -785.95671 9.97961 ! 15.62000 15.67840 -511.54435 6.73585 ! 15.62500 15.49657 1123.79065 8.26647 ! 15.63000 15.64982 -173.22847 10.64288 ! 15.63500 15.75113 -1013.84618 7.67519 ! 15.64000 15.54636 816.51344 7.18186 ! 15.64500 15.57683 593.73207 10.70747 ! 15.65000 15.77583 -1094.74495 9.45494 ! 15.65500 15.63855 142.94915 7.07545 ! 15.66000 15.53628 1073.90595 10.11759 ! 15.66500 15.74561 -698.90145 11.05510 ! 15.67000 15.73700 -580.20179 7.85734 ! 15.67500 15.54863 1093.11615 9.13963 ! 15.68000 15.67802 17.10019 11.91517 ! 15.68500 15.81316 -1106.03942 9.19282 ! 15.69000 15.61834 617.72128 7.97202 ! 15.69500 15.60490 775.76164 11.45573 ! 15.70000 15.82372 -1063.99838 10.73514 ! 15.70500 15.72277 -152.62670 7.69358 ! 15.71000 15.57765 1135.55932 10.15091 ! 15.71500 15.76787 -453.10162 11.85705 ! 15.72000 15.81812 -839.94243 8.62444 ! 15.72500 15.61196 966.47421 8.94077 ! 15.73000 15.69281 317.63232 12.15104 ! 15.73500 15.86512 -1109.95240 10.17024 ! 15.74000 15.70683 282.63870 8.10195 ! 15.74500 15.63372 947.01573 11.17609 ! 15.75000 15.84218 -783.54687 11.58476 ! 15.75500 15.81286 -491.20004 8.39789 ! 15.76000 15.63481 1061.60804 9.82391 ! 15.76500 15.76549 -4.13776 12.46759 ! 15.77000 15.88954 -1011.35003 9.92887 ! 15.77500 15.70727 572.31336 8.83128 ! 15.78000 15.68810 775.61258 12.20109 ! 15.78500 15.89193 -901.39213 11.88664 ! 15.79000 15.81857 -240.57555 9.03173 ! 15.79500 15.66980 1052.92106 11.06259 ! 15.80000 15.82630 -220.95329 13.14251 ! 15.80500 15.91252 -902.09847 10.33488 ! 15.81000 15.72224 735.44563 9.91825 ! 15.81500 15.74574 579.72811 13.20618 ! 15.82000 15.93351 -948.92626 12.28319 ! 15.82500 15.83266 -63.93048 9.75104 ! 15.83000 15.70431 1048.23587 12.21181 ! 15.83500 15.88475 -414.43435 13.79631 ! 15.84000 15.93573 -796.43552 10.76914 ! 15.84500 15.74067 866.99654 10.94554 ! 15.85000 15.79458 459.97972 14.26298 ! 15.85500 15.97378 -984.70169 12.95117 ! 15.86000 15.84607 115.37201 10.77785 ! 15.86500 15.74082 1026.97217 13.63371 ! 15.87000 15.92629 -464.98120 15.03869 ! 15.87500 15.95702 -676.66873 12.18456 ! 15.88000 15.77306 881.16918 12.69581 ! 15.88500 15.84199 353.94843 15.78361 ! 15.89000 16.00542 -948.71633 14.29669 ! 15.89500 15.87826 137.44090 12.26850 ! 15.90000 15.78830 915.94053 14.90195 ! 15.90500 15.96819 -517.53279 15.89797 ! 15.91000 15.99676 -709.69135 12.82991 ! 15.91500 15.81360 828.42049 13.12674 ! 15.92000 15.87999 326.49219 16.01402 ! 15.92500 16.04550 -982.03667 14.37516 ! 15.93000 15.91676 107.75286 12.18945 ! 15.93500 15.81685 960.54638 14.86019 ! 15.94000 16.00026 -489.30197 16.03831 ! 15.94500 16.03082 -696.00938 13.07503 ! 15.95000 15.84390 859.40002 13.48350 ! 15.95500 15.91066 358.68715 16.52872 ! 15.96000 16.07634 -939.98681 15.07547 ! 15.96500 15.95571 74.95701 12.91290 ! 15.97000 15.85497 927.12240 15.41810 ! 15.97500 16.02197 -378.13683 16.79056 ! 15.98000 16.06608 -692.04459 14.11511 ! 15.98500 15.89486 723.84934 14.19462 ! 15.99000 15.93332 454.57016 17.14067 ! 15.99500 16.10241 -860.31527 16.12631 ! 16.00000 16.00434 -34.71618 13.88873 ! 16.00500 15.88870 929.24958 16.12506 ! 16.01000 16.04346 -267.02390 17.78062 ! 16.01500 16.11150 -769.11296 15.19028 ! 16.02000 15.94470 599.41271 14.76603 ! 16.02500 15.95566 551.23872 17.64266 ! 16.03000 16.13049 -797.86999 17.02608 ! 16.03500 16.06582 -244.43459 14.42032 ! 16.04000 15.92616 901.63165 16.06331 ! 16.04500 16.05951 -114.75578 18.03050 ! 16.05000 16.15492 -828.88829 15.67139 ! 16.05500 15.99875 443.82783 14.70874 ! 16.06000 15.97340 682.44024 17.52441 ! 16.06500 16.15083 -675.49748 17.54177 ! 16.07000 16.11915 -386.32060 14.88722 ! 16.07500 15.97269 803.17207 15.92935 ! 16.08000 16.07075 72.54746 18.11865 ! 16.08500 16.19144 -833.41317 16.21649 ! 16.09000 16.06518 194.06131 14.61811 ! 16.09500 16.00142 730.83791 16.93035 ! 16.10000 16.16245 -487.08229 17.53974 ! 16.10500 16.18086 -590.93327 14.84471 ! 16.11000 16.02546 657.73652 15.01171 ! 16.11500 16.07280 327.91457 17.47584 ! 16.12000 16.21987 -774.97605 16.35819 ! 16.12500 16.13260 -58.92562 14.27343 ! 16.13000 16.03077 768.04040 16.04622 ! 16.13500 16.15842 -181.06669 17.51365 ! 16.14000 16.22995 -694.40524 15.32497 ! 16.14500 16.09491 386.21491 14.55450 ! 16.15000 16.07326 590.89365 16.99727 ! 16.15500 16.22391 -529.91157 17.14973 ! 16.16000 16.20520 -347.14065 14.95709 ! 16.16500 16.07456 693.66181 15.82340 ! 16.17000 16.14565 186.52604 18.02387 ! 16.17500 16.26512 -689.38646 16.76672 ! 16.18000 16.17333 50.97913 15.17070 ! 16.18500 16.09808 663.20245 16.95615 ! 16.19000 16.22513 -267.67335 17.94497 ! 16.19500 16.27534 -611.36066 15.74739 ! 16.20000 16.14717 401.49292 15.22272 ! 16.20500 16.14539 452.41255 17.35748 ! 16.21000 16.27831 -517.81325 17.19398 ! 16.21500 16.25199 -280.04480 15.19934 ! 16.22000 16.13446 646.68039 16.11593 ! 16.22500 16.20074 183.14459 18.19049 ! 16.23000 16.30748 -584.16600 17.18793 ! 16.23500 16.22651 63.93347 15.88735 ! 16.24000 16.15127 667.28314 17.71540 ! 16.24500 16.26729 -167.42849 18.96503 ! 16.25000 16.32428 -557.06672 17.15379 ! 16.25500 16.21365 309.71758 16.53542 ! 16.26000 16.19725 469.37587 18.48315 ! 16.26500 16.32514 -449.28251 18.53339 ! 16.27000 16.32293 -394.86609 16.42302 ! 16.27500 16.20855 495.08175 16.67356 ! 16.28000 16.25220 206.84701 18.42838 ! 16.28500 16.36323 -581.24021 17.49239 ! 16.29000 16.30595 -118.35662 15.74340 ! 16.29500 16.22359 529.12030 16.77031 ! 16.30000 16.30911 -67.40385 17.92460 ! 16.30500 16.38044 -557.50266 16.36234 ! 16.31000 16.29197 133.08767 15.30130 ! 16.31500 16.25246 460.93282 16.78635 ! 16.32000 16.35337 -245.61909 17.32463 ! 16.32500 16.38116 -412.77044 15.67866 ! 16.33000 16.28421 336.10306 15.48699 ! 16.33500 16.28453 369.95588 17.25214 ! 16.34000 16.39082 -371.97518 17.24709 ! 16.34500 16.37616 -227.78130 15.74770 ! 16.35000 16.28642 464.15992 16.33865 ! 16.35500 16.32895 189.89599 17.97379 ! 16.36000 16.42530 -475.39109 17.26005 ! 16.36500 16.37746 -90.55712 15.84518 ! 16.37000 16.30182 494.99927 16.85628 ! 16.37500 16.37840 -24.63359 18.03220 ! 16.38000 16.44496 -470.31976 16.79481 ! 16.38500 16.36563 140.07869 15.96921 ! 16.39000 16.32962 435.95660 17.40930 ! 16.39500 16.42349 -205.41143 17.98566 ! 16.40000 16.44833 -347.94877 16.60226 ! 16.40500 16.36653 276.59291 16.42387 ! 16.41000 16.36870 296.50728 17.85662 ! 16.41500 16.45662 -298.44581 17.85178 ! 16.42000 16.45124 -223.64843 16.54654 ! 16.42500 16.37586 351.33251 16.86575 ! 16.43000 16.40107 206.55362 18.26047 ! 16.43500 16.48271 -340.17976 17.92640 ! 16.44000 16.45184 -84.33181 16.86512 ! 16.44500 16.38693 412.89500 17.68653 ! 16.45000 16.43891 78.73163 18.91560 ! 16.45500 16.50462 -351.79981 18.23293 ! 16.46000 16.45684 22.38589 17.40939 ! 16.46500 16.41224 373.00622 18.39787 ! 16.47000 16.47751 -53.00630 19.19787 ! 16.47500 16.52095 -323.96806 18.25544 ! 16.48000 16.46409 112.02827 17.72559 ! 16.48500 16.43472 353.48842 18.88938 ! 16.49000 16.50404 -98.55397 19.52671 ! 16.49500 16.53201 -259.42544 18.63177 ! 16.50000 16.47155 199.13676 18.48104 ! 16.50500 16.46296 293.83708 19.71348 ! 16.51000 16.53416 -168.62850 20.02650 ! 16.51500 16.54974 -242.15213 18.99955 ! 16.52000 16.48926 213.95431 18.92905 ! 16.52500 16.48917 249.00308 20.08645 ! 16.53000 16.55711 -188.11375 20.23867 ! 16.53500 16.55936 -168.78317 19.34643 ! 16.54000 16.50009 276.18818 19.61494 ! 16.54500 16.51360 216.96697 20.84783 ! 16.55000 16.58303 -227.87786 20.82055 ! 16.55500 16.56980 -101.98717 19.99589 ! 16.56000 16.51733 293.54571 20.47479 ! 16.56500 16.54233 155.71783 21.59794 ! 16.57000 16.60597 -246.77742 21.37030 ! 16.57500 16.58829 -91.02531 20.52579 ! 16.58000 16.54025 271.87810 20.97792 ! 16.58500 16.56983 103.59777 21.91661 ! 16.59000 16.62000 -204.63282 21.66402 ! 16.59500 16.60322 -55.97305 21.01251 ! 16.60000 16.56562 233.75110 21.45695 ! 16.60500 16.59274 83.22962 22.24940 ! 16.61000 16.63920 -197.98166 21.96252 ! 16.61500 16.61802 -20.46480 21.41641 ! 16.62000 16.58403 243.14826 21.97312 ! 16.62500 16.61467 69.73553 22.75533 ! 16.63000 16.66021 -203.63203 22.42059 ! 16.63500 16.63708 -13.96787 21.87659 ! 16.64000 16.60247 252.18616 22.47213 ! 16.64500 16.63794 47.36397 23.22101 ! 16.65000 16.67934 -196.60591 22.84790 ! 16.65500 16.65301 13.33859 22.38973 ! 16.66000 16.62137 258.01864 23.06813 ! 16.66500 16.65643 57.15664 23.85606 ! 16.67000 16.70023 -201.36229 23.49555 ! 16.67500 16.66958 36.04939 23.08227 ! 16.68000 16.63882 273.43080 23.85597 ! 16.68500 16.67913 38.95048 24.63692 ! 16.69000 16.72144 -208.10602 24.21403 ! 16.69500 16.69157 22.65403 23.75040 ! 16.70000 16.66013 263.12920 24.46486 ! 16.70500 16.69919 38.29645 25.21843 ! 16.71000 16.74068 -201.85838 24.80952 ! 16.71500 16.71270 15.12057 24.34268 ! 16.72000 16.68326 241.00266 24.98298 ! 16.72500 16.72262 15.60780 25.62451 ! 16.73000 16.76521 -230.30605 25.08776 ! 16.73500 16.73655 -10.11929 24.48670 ! 16.74000 16.70524 226.63446 25.02799 ! 16.74500 16.74439 3.97432 25.60451 ! 16.75000 16.78549 -230.65610 25.03781 ! 16.75500 16.75582 -5.32656 24.44785 ! 16.76000 16.72365 235.55882 25.02343 ! 16.76500 16.76009 31.79951 25.69183 ! 16.77000 16.80262 -210.75322 25.24444 ! 16.77500 16.77690 -12.25073 24.68693 ! 16.78000 16.74412 231.09235 25.23404 ! 16.78500 16.78076 27.29094 25.87999 ! 16.79000 16.82033 -194.72539 25.46141 ! 16.79500 16.79715 -13.80647 24.94008 ! 16.80000 16.76411 229.68211 25.47977 ! 16.80500 16.79108 88.96590 26.27639 ! 16.81000 16.83991 -190.84421 26.02169 ! 16.81500 16.81985 -30.86313 25.46742 ! 16.82000 16.77991 254.96469 26.02768 ! 16.82500 16.80855 104.48560 26.92630 ! 16.83000 16.85963 -187.87715 26.71782 ! 16.83500 16.84452 -60.28830 26.09741 ! 16.84000 16.80459 223.80112 26.50619 ! 16.84500 16.82627 118.19877 27.36119 ! 16.85000 16.88081 -194.08466 27.17148 ! 16.85500 16.87400 -119.53982 26.38742 ! 16.86000 16.82601 213.47167 26.62225 ! 16.86500 16.84108 149.99210 27.53091 ! 16.87000 16.89545 -159.28970 27.50766 ! 16.87500 16.89206 -106.60158 26.84293 ! 16.88000 16.85216 173.70309 27.01069 ! 16.88500 16.86138 147.15166 27.81282 ! 16.89000 16.91332 -145.03822 27.81811 ! 16.89500 16.91862 -146.66555 27.08885 ! 16.90000 16.87271 169.20292 27.14519 ! 16.90500 16.87221 202.99791 28.07569 ! 16.91000 16.92584 -97.89202 28.33846 ! 16.91500 16.94610 -191.88544 27.61402 ! 16.92000 16.90052 119.97617 27.43424 ! 16.92500 16.88554 242.70412 28.34094 ! 16.93000 16.93568 -34.87788 28.86051 ! 16.93500 16.96544 -186.56851 28.30689 ! 16.94000 16.93070 56.92069 27.98277 ! 16.94500 16.90964 216.05527 28.66521 ! 16.95000 16.95068 -4.17438 29.19492 ! 16.95500 16.98988 -212.44564 28.65336 ! 16.96000 16.96224 -13.62226 28.08820 ! 16.96500 16.92922 217.17823 28.59709 ! 16.97000 16.96310 41.84106 29.24463 ! 16.97500 17.00447 -178.27811 28.90354 ! 16.98000 16.98483 -29.17348 28.38491 ! 16.98500 16.94809 222.58966 28.86845 ! 16.99000 16.96525 148.96608 29.79734 ! 16.99500 17.01456 -117.54196 29.87590 ! 17.00000 17.01868 -112.10862 29.30178 ! 17.00500 16.97422 184.37649 29.48245 ! 17.01000 16.97506 208.91287 30.46567 ! 17.01500 17.03262 -105.17049 30.72502 ! 17.02000 17.05251 -193.77554 29.97766 ! 17.02500 17.00660 109.50897 29.76699 ! 17.03000 16.99081 232.78467 30.62273 ! 17.03500 17.04282 -46.37349 31.08875 ! 17.04000 17.07511 -207.83380 30.45324 ! 17.04500 17.03280 72.10822 30.11392 ! 17.05000 16.99978 296.29663 31.03493 ! 17.05500 17.04473 60.51651 31.92697 ! 17.06000 17.09257 -191.51883 31.59946 ! 17.06500 17.06689 -11.11760 31.09287 ! 17.07000 17.02670 253.75327 31.69946 ! 17.07500 17.05279 129.90364 32.65860 ! 17.08000 17.11018 -176.27267 32.54268 ! 17.08500 17.11091 -151.06455 31.72434 ! 17.09000 17.06285 158.02279 31.74173 ! 17.09500 17.05914 208.32732 32.65761 ! 17.10000 17.12321 -134.59231 32.84195 ! 17.10500 17.14645 -240.02401 31.90540 ! 17.11000 17.09880 64.72210 31.46715 ! 17.11500 17.07685 220.13622 32.17930 ! 17.12000 17.12777 -44.73270 32.61780 ! 17.12500 17.17129 -266.17813 31.84053 ! 17.13000 17.13751 -43.13436 31.06725 ! 17.13500 17.09599 223.50887 31.51818 ! 17.14000 17.13069 53.22626 32.21002 ! 17.14500 17.18832 -247.32978 31.72476 ! 17.15000 17.17579 -146.98810 30.73897 ! 17.15500 17.12433 174.48489 30.80771 ! 17.16000 17.12938 173.91151 31.67870 ! 17.16500 17.18693 -124.33942 31.80263 ! 17.17000 17.20363 -190.36522 31.01587 ! 17.17500 17.15505 112.72380 30.82176 ! 17.18000 17.13585 248.98564 31.72604 ! 17.18500 17.18806 -17.22742 32.30543 ! 17.19000 17.22946 -221.76482 31.70795 ! 17.19500 17.20043 -30.48637 31.07732 ! 17.20000 17.15950 226.81688 31.56815 ! 17.20500 17.19203 72.48111 32.31640 ! 17.21000 17.25093 -228.40877 31.92658 ! 17.21500 17.24739 -180.39141 30.90458 ! 17.22000 17.19358 146.90450 30.82086 ! 17.22500 17.19194 183.46069 31.64677 ! 17.23000 17.25139 -118.50768 31.80915 ! 17.23500 17.27648 -229.41068 30.93936 ! 17.24000 17.22903 60.57481 30.51727 ! 17.24500 17.19993 248.35591 31.28960 ! 17.25000 17.24501 27.46891 31.97916 ! 17.25500 17.29840 -238.24466 31.45222 ! 17.26000 17.27773 -97.13715 30.61376 ! 17.26500 17.22694 208.16188 30.89133 ! 17.27000 17.24407 141.57024 31.76566 ! 17.27500 17.30136 -143.64337 31.76047 ! 17.28000 17.30799 -152.26765 31.02070 ! 17.28500 17.26114 129.58656 30.96399 ! 17.29000 17.24698 233.18832 31.87093 ! 17.29500 17.29547 -2.54152 32.44755 ! 17.30000 17.33025 -163.34217 32.03284 ! 17.30500 17.30069 23.22313 31.68254 ! 17.31000 17.27179 205.55331 32.25448 ! 17.31500 17.30112 74.55921 32.95476 ! 17.32000 17.34954 -158.33766 32.74532 ! 17.32500 17.34505 -107.26709 32.08131 ! 17.33000 17.30876 113.40009 32.09664 ! 17.33500 17.31321 116.14144 32.67049 ! 17.34000 17.35768 -94.06452 32.72568 ! 17.34500 17.37431 -155.62389 32.10146 ! 17.35000 17.34694 16.22509 31.75297 ! 17.35500 17.33098 127.04008 32.11113 ! 17.36000 17.35695 16.10147 32.46898 ! 17.36500 17.38640 -112.80073 32.22723 ! 17.37000 17.37646 -33.97954 31.86028 ! 17.37500 17.35381 111.26649 32.05350 ! 17.38000 17.35660 122.62818 32.63824 ! 17.38500 17.39118 -32.34358 32.86395 ! 17.39000 17.40733 -90.45147 32.55696 ! 17.39500 17.38915 30.50052 32.40708 ! 17.40000 17.37153 148.04735 32.85345 ! 17.40500 17.39684 42.33695 33.32941 ! 17.41000 17.43135 -110.56893 33.15883 ! 17.41500 17.42475 -50.40590 32.75640 ! 17.42000 17.40170 94.45192 32.86651 ! 17.42500 17.40672 94.12313 33.33795 ! 17.43000 17.43965 -49.60070 33.44926 ! 17.43500 17.45635 -109.54147 33.05140 ! 17.44000 17.43906 4.80050 32.78955 ! 17.44500 17.42586 97.81543 33.04609 ! 17.45000 17.44787 10.87936 33.31783 ! 17.45500 17.47456 -99.56857 33.09610 ! 17.46000 17.47686 -85.62997 32.63311 ! 17.46500 17.45810 34.96474 32.50644 ! 17.47000 17.45333 84.33616 32.80470 ! 17.47500 17.47754 -12.84679 32.98342 ! 17.48000 17.50086 -105.12565 32.68849 ! 17.48500 17.49007 -25.49677 32.36193 ! 17.49000 17.46855 107.68654 32.56741 ! 17.49500 17.47355 107.48231 33.10533 ! 17.50000 17.50769 -38.46474 33.27787 ! 17.50500 17.52187 -84.16278 32.97130 ! 17.51000 17.50217 38.96907 32.85832 ! 17.51500 17.49000 124.26483 33.26640 ! 17.52000 17.50979 50.62917 33.70364 ! 17.52500 17.54176 -82.94055 33.62286 ! 17.53000 17.54448 -71.51797 33.23671 ! 17.53500 17.52502 49.18916 33.18089 ! 17.54000 17.51858 105.37713 33.56731 ! 17.54500 17.54372 6.27564 33.84644 ! 17.55000 17.56975 -96.75191 33.62025 ! 17.55500 17.56203 -34.36389 33.29246 ! 17.56000 17.54676 64.61450 33.36809 ! 17.56500 17.54842 80.75775 33.73152 ! 17.57000 17.57566 -27.52896 33.86459 ! 17.57500 17.59347 -89.57024 33.57184 ! 17.58000 17.58200 -9.69354 33.32368 ! 17.58500 17.56166 112.72991 33.58127 ! 17.59000 17.57022 95.33914 34.10144 ! 17.59500 17.59819 -15.34909 34.30142 ! 17.60000 17.61270 -60.98325 34.11059 ! 17.60500 17.60231 12.89194 33.99036 ! 17.61000 17.58845 103.02174 34.28014 ! 17.61500 17.60059 68.75558 34.70959 ! 17.62000 17.62977 -46.48267 34.76527 ! 17.62500 17.64186 -80.07449 34.44888 ! 17.63000 17.63134 -6.34238 34.23284 ! 17.63500 17.61875 76.84906 34.40910 ! 17.64000 17.62952 49.48690 34.72494 ! 17.64500 17.65210 -33.42861 34.76509 ! 17.65000 17.66039 -48.85378 34.55938 ! 17.65500 17.64596 42.41437 34.54328 ! 17.66000 17.63846 100.78481 34.90128 ! 17.66500 17.65966 24.94243 35.21560 ! 17.67000 17.68210 -56.39823 35.13696 ! 17.67500 17.68569 -49.71308 34.87168 ! 17.68000 17.67724 12.80019 34.77940 ! 17.68500 17.66979 70.43394 34.98748 ! 17.69000 17.68477 24.14396 35.22393 ! 17.69500 17.70492 -45.71971 35.16999 ! 17.70000 17.70811 -37.29787 34.96245 ! 17.70500 17.69898 27.62304 34.93826 ! 17.71000 17.69806 54.66973 35.14399 ! 17.71500 17.71074 19.44846 35.32929 ! 17.72000 17.73036 -47.24815 35.25979 ! 17.72500 17.73802 -59.23007 34.99359 ! 17.73000 17.73029 -1.31621 34.84223 ! 17.73500 17.72747 34.09491 34.92417 ! 17.74000 17.74289 -13.05787 34.97677 ! 17.74500 17.76454 -88.10688 34.72385 ! 17.75000 17.76658 -74.60227 34.31708 ! 17.75500 17.75478 0.98080 34.13303 ! 17.76000 17.75428 25.63532 34.19957 ! 17.76500 17.77189 -30.81304 34.18662 ! 17.77000 17.79193 -97.81360 33.86506 ! 17.77500 17.78888 -61.78229 33.46607 ! 17.78000 17.77211 35.02358 33.39917 ! 17.78500 17.77523 43.26953 33.59490 ! 17.79000 17.79920 -40.67253 33.60139 ! 17.79500 17.82036 -111.85354 33.22008 ! 17.80000 17.81439 -63.32490 32.78213 ! 17.80500 17.79703 34.99547 32.71131 ! 17.81000 17.79780 53.42755 32.93237 ! 17.81500 17.82199 -30.56019 32.98954 ! 17.82000 17.84111 -92.04655 32.68302 ! 17.82500 17.83671 -50.95338 32.32552 ! 17.83000 17.81609 60.38134 32.34909 ! 17.83500 17.81443 89.08783 32.72276 ! 17.84000 17.83773 9.79944 32.96998 ! 17.84500 17.86083 -68.21479 32.82394 ! 17.85000 17.86133 -48.72952 32.53158 ! 17.85500 17.83963 65.93319 32.57459 ! 17.86000 17.83265 117.07213 33.03210 ! 17.86500 17.85631 37.10347 33.41754 ! 17.87000 17.88859 -79.21178 33.31227 ! 17.87500 17.89132 -69.37662 32.94080 ! 17.88000 17.86543 61.75731 32.92175 ! 17.88500 17.85571 123.91731 33.38594 ! 17.89000 17.88262 31.14848 33.77360 ! 17.89500 17.91571 -87.20272 33.63347 ! 17.90000 17.91719 -72.17935 33.23501 ! 17.90500 17.88859 68.74211 33.22642 ! 17.91000 17.87543 144.50201 33.75953 ! 17.91500 17.90173 55.33949 34.25913 ! 17.92000 17.93553 -64.61194 34.23595 ! 17.92500 17.94154 -68.64880 33.90280 ! 17.93000 17.91527 60.99436 33.88366 ! 17.93500 17.90070 141.66470 34.39031 ! 17.94000 17.92158 75.89089 34.93420 ! 17.94500 17.95854 -55.64650 34.98481 ! 17.95000 17.97043 -83.74903 34.63632 ! 17.95500 17.95142 14.64156 34.46355 ! 17.96000 17.92871 127.66784 34.81933 ! 17.96500 17.94211 93.15871 35.37139 ! 17.97000 17.98150 -46.68448 35.48758 ! 17.97500 18.00017 -101.93195 35.11604 ! 17.98000 17.98082 -3.32151 34.85291 ! 17.98500 17.95359 126.58266 35.16106 ! 17.99000 17.96369 105.75328 35.74190 ! 17.99500 17.99899 -16.00690 35.96626 ! 18.00000 18.02907 -116.29746 35.63550 ! 18.00500 18.02129 -65.00062 35.18226 ! 18.01000 17.99489 60.15254 35.17014 ! 18.01500 17.98839 105.62457 35.58458 ! 18.02000 18.01516 19.16016 35.89654 ! 18.02500 18.04544 -80.75226 35.74256 ! 18.03000 18.04707 -67.26391 35.37252 ! 18.03500 18.02426 42.22181 35.30992 ! 18.04000 18.00468 138.43861 35.76157 ! 18.04500 18.01616 112.76136 36.38957 ! 18.05000 18.04898 3.98401 36.68143 ! 18.05500 18.06862 -52.98265 36.55893 ! 18.06000 18.05960 1.55645 36.43037 ! 18.06500 18.03896 100.76000 36.68616 ! 18.07000 18.04687 89.28107 37.16126 ! 18.07500 18.08205 -27.15370 37.31658 ! 18.08000 18.10917 -112.02780 36.96863 ! 18.08500 18.10060 -59.75393 36.53917 ! 18.09000 18.07536 55.92214 36.52959 ! 18.09500 18.06886 99.57580 36.91834 ! 18.10000 18.09045 36.28094 37.25798 ! 18.10500 18.11587 -41.18766 37.24571 ! 18.11000 18.11499 -18.85806 37.09560 ! 18.11500 18.09760 65.58453 37.21242 ! 18.12000 18.08864 117.92415 37.67119 ! 18.12500 18.10353 80.51270 38.16728 ! 18.13000 18.13055 -2.06482 38.36340 ! 18.13500 18.14268 -28.64497 38.28662 ! 18.14000 18.13337 24.65919 38.27666 ! 18.14500 18.12023 91.90261 38.56806 ! 18.15000 18.12702 85.03212 39.01040 ! 18.15500 18.15022 17.62488 39.26704 ! 18.16000 18.16628 -23.11090 39.25333 ! 18.16500 18.16417 3.05546 39.20319 ! 18.17000 18.15472 55.91321 39.35061 ! 18.17500 18.15580 70.07816 39.66559 ! 18.18000 18.17415 21.28585 39.89400 ! 18.18500 18.19616 -40.49545 39.84598 ! 18.19000 18.20611 -58.33351 39.59890 ! 18.19500 18.20133 -22.84534 39.39596 ! 18.20000 18.19277 26.02673 39.40391 ! 18.20500 18.19385 40.02151 39.56903 ! 18.21000 18.21319 -11.43346 39.64050 ! 18.21500 18.23361 -66.43463 39.44583 ! 18.22000 18.23309 -46.60197 39.16324 ! 18.22500 18.22081 14.87795 39.08393 ! 18.23000 18.20949 72.60698 39.30264 ! 18.23500 18.21704 63.39011 39.64263 ! 18.24000 18.24174 -6.10926 39.78584 ! 18.24500 18.25875 -48.25798 39.64992 ! 18.25000 18.25306 -10.71567 39.50248 ! 18.25500 18.23895 56.02820 39.61577 ! 18.26000 18.23983 70.17685 39.93128 ! 18.26500 18.25852 22.49199 40.16295 ! 18.27000 18.27946 -32.73074 40.13735 ! 18.27500 18.28445 -32.60266 39.97402 ! 18.28000 18.27110 30.61334 39.96905 ! 18.28500 18.26348 73.81018 40.23011 ! 18.29000 18.27214 61.07781 40.56733 ! 18.29500 18.29289 7.19842 40.73802 ! 18.30000 18.30822 -27.96066 40.68611 ! 18.30500 18.30517 -0.57900 40.61476 ! 18.31000 18.29267 58.58268 40.75977 ! 18.31500 18.29313 73.71063 41.09050 ! 18.32000 18.31156 28.35340 41.34566 ! 18.32500 18.33117 -20.66825 41.36488 ! 18.33000 18.33453 -15.14008 41.27536 ! 18.33500 18.32457 34.72331 41.32431 ! 18.34000 18.31479 83.70570 41.62039 ! 18.34500 18.32048 81.16778 42.03257 ! 18.35000 18.34532 15.43855 42.27409 ! 18.35500 18.36647 -37.74981 42.21831 ! 18.36000 18.36603 -19.79332 42.07445 ! 18.36500 18.34759 56.93762 42.16731 ! 18.37000 18.33468 115.15950 42.59755 ! 18.37500 18.34277 104.75555 43.14734 ! 18.38000 18.37540 14.91615 43.44652 ! 18.38500 18.39826 -42.82968 43.37674 ! 18.39000 18.39177 -5.71172 43.25538 ! 18.39500 18.37341 69.30035 43.41435 ! 18.40000 18.36767 103.46842 43.84628 ! 18.40500 18.38974 48.68466 44.22666 ! 18.41000 18.42200 -38.15705 44.25298 ! 18.41500 18.43542 -64.72955 43.99576 ! 18.42000 18.42378 -11.93061 43.80411 ! 18.42500 18.40072 76.47061 43.96546 ! 18.43000 18.39520 109.26582 44.42980 ! 18.43500 18.41993 47.17894 44.82091 ! 18.44000 18.45496 -46.67434 44.82218 ! 18.44500 18.47013 -78.14846 44.51012 ! 18.45000 18.45485 -15.02679 44.27718 ! 18.45500 18.43118 73.61286 44.42365 ! 18.46000 18.42794 98.74731 44.85455 ! 18.46500 18.45297 36.93626 45.19376 ! 18.47000 18.48477 -45.19899 45.17310 ! 18.47500 18.49519 -61.56847 44.90618 ! 18.48000 18.47935 1.98056 44.75721 ! 18.48500 18.45476 91.62532 44.99122 ! 18.49000 18.44892 124.06036 45.53044 ! 18.49500 18.47222 68.55897 46.01199 ! 18.50000 18.50939 -28.17084 46.11296 ! 18.50500 18.53078 -77.09493 45.84979 ! 18.51000 18.52449 -43.18380 45.54910 ! 18.51500 18.50144 40.27150 45.54182 ! 18.52000 18.48642 99.40188 45.89100 ! 18.52500 18.50038 72.63628 46.32109 ! 18.53000 18.53438 -12.86674 46.47052 ! 18.53500 18.55968 -72.30359 46.25759 ! 18.54000 18.55121 -32.72018 45.99503 ! 18.54500 18.52717 51.87361 46.04292 ! 18.55000 18.51174 110.95869 46.45000 ! 18.55500 18.52394 89.75556 46.95178 ! 18.56000 18.56225 -6.48393 47.15996 ! 18.56500 18.59659 -90.65434 46.91712 ! 18.57000 18.59520 -72.07201 46.51030 ! 18.57500 18.56831 19.06062 46.37777 ! 18.58000 18.54318 104.56070 46.68683 ! 18.58500 18.54453 114.51664 47.23452 ! 18.59000 18.57744 35.42641 47.60938 ! 18.59500 18.61512 -56.54539 47.55658 ! 18.60000 18.62598 -72.75796 47.23332 ! 18.60500 18.60327 4.82612 47.06349 ! 18.61000 18.57566 95.47817 47.31425 ! 18.61500 18.57349 114.97165 47.84038 ! 18.62000 18.60758 34.26813 48.21348 ! 18.62500 18.65315 -77.40142 48.10564 ! 18.63000 18.67330 -118.65174 47.61551 ! 18.63500 18.65580 -56.77412 47.17694 ! 18.64000 18.61962 55.44134 47.17361 ! 18.64500 18.60157 117.68676 47.60643 ! 18.65000 18.61884 84.13130 48.11098 ! 18.65500 18.66060 -15.06308 48.28365 ! 18.66000 18.69024 -81.04869 48.04337 ! 18.66500 18.69049 -68.04881 47.67063 ! 18.67000 18.66571 11.41615 47.52904 ! 18.67500 18.64082 90.58773 47.78405 ! 18.68000 18.64825 83.80689 48.22004 ! 18.68500 18.68413 2.29302 48.43529 ! 18.69000 18.71641 -69.19949 48.26802 ! 18.69500 18.71812 -60.33783 47.94418 ! 18.70000 18.69010 25.74597 47.85770 ! 18.70500 18.65698 124.37502 48.23300 ! 18.71000 18.65317 146.62012 48.91049 ! 18.71500 18.68260 83.26960 49.48522 ! 18.72000 18.72567 -14.51713 49.65710 ! 18.72500 18.75352 -72.73068 49.43898 ! 18.73000 18.74705 -43.31210 49.14887 ! 18.73500 18.71804 42.91125 49.14787 ! 18.74000 18.69688 108.65301 49.52678 ! 18.74500 18.70567 98.72196 50.04522 ! 18.75000 18.74026 24.35103 50.35290 ! 18.75500 18.77591 -52.07045 50.28360 ! 18.76000 18.78336 -57.94438 50.00856 ! 18.76500 18.75895 14.93451 49.90104 ! 18.77000 18.72696 105.88587 50.20309 ! 18.77500 18.72067 133.10738 50.80057 ! 18.78000 18.75471 61.70172 51.28760 ! 18.78500 18.80384 -45.76992 51.32742 ! 18.79000 18.83758 -115.15461 50.92511 ! 18.79500 18.83182 -88.74754 50.41536 ! 18.80000 18.79686 7.53774 50.21233 ! 18.80500 18.76391 98.21366 50.47671 ! 18.81000 18.76249 113.06894 51.00492 ! 18.81500 18.79342 51.14539 51.41545 ! 18.82000 18.83734 -40.93008 51.44099 ! 18.82500 18.85481 -70.06308 51.16351 ! 18.83000 18.84227 -28.70239 50.91660 ! 18.83500 18.81709 41.72658 50.94916 ! 18.84000 18.80361 84.42567 51.26454 ! 18.84500 18.81847 61.28486 51.62881 ! 18.85000 18.85356 -8.19550 51.76154 ! 18.85500 18.89293 -86.85977 51.52390 ! 18.86000 18.90582 -104.46915 51.04558 ! 18.86500 18.88428 -43.76118 50.67500 ! 18.87000 18.84771 50.37997 50.69155 ! 18.87500 18.82736 107.18293 51.08545 ! 18.88000 18.84043 88.64186 51.57502 ! 18.88500 18.88033 10.41313 51.82265 ! 18.89000 18.92045 -67.59015 51.67971 ! 18.89500 18.93700 -92.82807 51.27867 ! 18.90000 18.92198 -48.34629 50.92573 ! 18.90500 18.89238 27.63593 50.87395 ! 18.91000 18.87453 77.32451 51.13636 ! 18.91500 18.88513 64.81916 51.49171 ! 18.92000 18.91655 7.44916 51.67239 ! 18.92500 18.94571 -44.52589 51.57969 ! 18.93000 18.95421 -51.80304 51.33887 ! 18.93500 18.93674 -3.69664 51.20012 ! 18.94000 18.90808 67.68096 51.36008 ! 18.94500 18.89458 106.39583 51.79527 ! 18.95000 18.91355 76.54473 52.25263 ! 18.95500 18.95735 -4.91556 52.43170 ! 18.96000 18.99774 -78.50193 52.22316 ! 18.96500 19.00575 -84.35097 51.81602 ! 18.97000 18.98320 -27.19426 51.53716 ! 18.97500 18.95106 49.06968 51.59185 ! 18.98000 18.93477 92.26780 51.94519 ! 18.98500 18.94980 71.46497 52.35452 ! 18.99000 18.98146 17.25842 52.57633 ! 18.99500 19.01059 -31.33241 52.54115 ! 19.00000 19.02312 -46.24877 52.34719 ! 19.00500 19.01753 -24.92983 52.16925 ! 19.01000 19.00293 13.98963 52.14190 ! 19.01500 18.99507 39.27018 52.27505 ! 19.02000 19.00771 24.08705 52.43344 ! 19.02500 19.03324 -16.07334 52.45347 ! 19.03000 19.05888 -56.02398 52.27323 ! 19.03500 19.07391 -75.09334 51.94544 ! 19.04000 19.06367 -45.44875 51.64408 ! 19.04500 19.03781 13.72433 51.56477 ! 19.05000 19.01601 64.58433 51.76054 ! 19.05500 19.01539 74.86286 52.10916 ! 19.06000 19.03672 43.76174 52.40572 ! 19.06500 19.07205 -13.18935 52.48215 ! 19.07000 19.10354 -62.38955 52.29321 ! 19.07500 19.11275 -69.82962 51.96266 ! 19.08000 19.09786 -32.87053 51.70591 ! 19.08500 19.07361 20.84942 51.67586 ! 19.09000 19.05835 57.59557 51.87197 ! 19.09500 19.06487 54.54174 52.15231 ! 19.10000 19.08967 18.58505 52.33513 ! 19.10500 19.11762 -22.58851 52.32512 ! 19.11000 19.12807 -32.16424 52.18824 ! 19.11500 19.11487 0.23121 52.10841 ! 19.12000 19.08946 53.75799 52.24338 ! 19.12500 19.07743 83.25434 52.58591 ! 19.13000 19.08837 72.43952 52.97514 ! 19.13500 19.12163 23.12719 53.21406 ! 19.14000 19.16200 -37.83554 53.17729 ! 19.14500 19.18883 -74.95227 52.89532 ! 19.15000 19.18397 -57.75656 52.56355 ! 19.15500 19.15140 6.08378 52.43437 ! 19.16000 19.11558 74.63231 52.63616 ! 19.16500 19.09471 117.39084 53.11621 ! 19.17000 19.09794 119.62349 53.70875 ! 19.17500 19.12459 83.17979 54.21576 ! 19.18000 19.15712 37.51690 54.51750 ! 19.18500 19.18235 4.31427 54.62208 ! 19.19000 19.19101 -1.64117 54.62876 ! 19.19500 19.18667 13.40950 54.65818 ! 19.20000 19.17957 32.68844 54.77343 ! 19.20500 19.18191 36.70591 54.94691 ! 19.21000 19.19819 18.65326 55.08531 ! 19.21500 19.22089 -9.24099 55.10884 ! 19.22000 19.23648 -25.70991 55.02146 ! 19.22500 19.23748 -19.34416 54.90883 ! 19.23000 19.22498 7.73655 54.87981 ! 19.23500 19.20814 41.09888 55.00190 ! 19.24000 19.19817 63.57917 55.26359 ! 19.24500 19.20350 62.65966 55.57919 ! 19.25000 19.22815 32.77355 55.81777 ! 19.25500 19.26069 -8.47553 55.87852 ! 19.26000 19.28746 -40.63593 55.75574 ! 19.26500 19.29917 -50.23559 55.52856 ! 19.27000 19.28973 -28.80115 55.33097 ! 19.27500 19.26618 12.79465 55.29095 ! 19.28000 19.24483 50.63893 55.44954 ! 19.28500 19.24131 62.47157 55.73231 ! 19.29000 19.25797 45.47874 56.00219 ! 19.29500 19.28071 20.15140 56.16626 ! 19.30000 19.30381 -5.34028 56.20329 ! 19.30500 19.31505 -13.96631 56.15503 ! 19.31000 19.30939 0.84813 56.12223 ! 19.31500 19.29448 28.10905 56.19462 ! 19.32000 19.28313 50.14815 56.39027 ! 19.32500 19.28362 55.86090 56.65529 ! 19.33000 19.29988 40.36545 56.89585 ! 19.33500 19.32352 15.27452 57.03495 ! 19.34000 19.34846 -11.16803 57.04522 ! 19.34500 19.35843 -17.59935 56.97330 ! 19.35000 19.35561 -7.28955 56.91108 ! 19.35500 19.34389 14.32715 56.92867 ! 19.36000 19.32960 38.91461 57.06178 ! 19.36500 19.32376 52.38036 57.29002 ! 19.37000 19.33178 48.15862 57.54136 ! 19.37500 19.35221 28.49140 57.73299 ! 19.38000 19.37429 7.08076 57.82192 ! 19.38500 19.39007 -6.24036 57.82402 ! 19.39000 19.39840 -10.25043 57.78279 ! 19.39500 19.39707 -2.50043 57.75092 ! 19.40000 19.39108 10.70179 57.77142 ! 19.40500 19.38326 25.87630 57.86286 ! 19.41000 19.38202 33.02131 58.01011 ! 19.41500 19.38426 35.96915 58.18258 ! 19.42000 19.39186 32.64476 58.35412 ! 19.42500 19.39584 33.53888 58.51958 ! 19.43000 19.40043 33.71304 58.68771 ! 19.43500 19.40569 33.12102 58.85479 ! 19.44000 19.41042 33.12778 59.02041 ! 19.44500 19.41894 28.92881 59.17556 ! 19.45000 19.43319 18.48796 59.29410 ! 19.45500 19.45264 2.57725 59.34676 ! 19.46000 19.47020 -11.02093 59.32565 ! 19.46500 19.48610 -22.57739 59.24166 ! 19.47000 19.49557 -27.09915 59.11746 ! 19.47500 19.49602 -22.07499 58.99453 ! 19.48000 19.49069 -11.11646 58.91155 ! 19.48500 19.48095 4.17635 58.89420 ! 19.49000 19.47194 18.42612 58.95071 ! 19.49500 19.46788 27.39568 59.06526 ! 19.50000 19.46920 30.80269 59.21076 ! 19.50500 19.47471 29.98234 59.36272 ! 19.51000 19.48458 24.91581 59.49997 ! 19.51500 19.49233 21.98926 59.61723 ! 19.52000 19.49427 24.70536 59.73396 ! 19.52500 19.49322 30.18670 59.87119 ! 19.53000 19.49038 37.24539 60.03977 ! 19.53500 19.49108 40.84862 60.23501 ! 19.54000 19.49635 40.15829 60.43753 ! 19.54500 19.50628 35.23254 60.62600 ! 19.55000 19.51973 27.24311 60.78219 ! 19.55500 19.52977 22.45572 60.90644 ! 19.56000 19.53437 22.55131 61.01896 ! 19.56500 19.53539 25.76139 61.13974 ! 19.57000 19.53806 27.46792 61.27281 ! 19.57500 19.54171 28.29830 61.41223 ! 19.58000 19.54966 25.48330 61.54668 ! 19.58500 19.56582 15.91839 61.65019 ! 19.59000 19.58226 6.35045 61.70586 ! 19.59500 19.59281 1.77601 61.72617 ! 19.60000 19.59753 1.97712 61.73556 ! 19.60500 19.59910 4.65906 61.75215 ! 19.61000 19.59677 10.31611 61.78959 ! 19.61500 19.59517 15.26973 61.85355 ! 19.62000 19.58890 23.63913 61.95082 ! 19.62500 19.58007 33.70090 62.09417 ! 19.63000 19.57827 38.28028 62.27413 ! 19.63500 19.58525 36.32087 62.46063 ! 19.64000 19.60454 25.53336 62.61526 ! 19.64500 19.63237 8.96437 62.70151 ! 19.65000 19.66068 -7.47703 62.70523 ! 19.65500 19.67887 -16.46849 62.64536 ! 19.66000 19.68880 -19.58603 62.55523 ! 19.66500 19.68828 -15.59935 62.46726 ! 19.67000 19.67786 -5.18448 62.41530 ! 19.67500 19.66130 8.90288 62.42460 ! 19.68000 19.64954 19.49240 62.49559 ! 19.68500 19.64323 26.31463 62.61011 ! 19.69000 19.64616 27.17849 62.74384 ! 19.69500 19.65365 25.22341 62.87484 ! 19.70000 19.66252 22.49028 62.99413 ! 19.70500 19.67024 20.50718 63.10162 ! 19.71000 19.67410 20.82041 63.20494 ! 19.71500 19.66861 26.43995 63.32309 ! 19.72000 19.66207 32.43829 63.47029 ! 19.72500 19.65824 36.72012 63.64318 ! 19.73000 19.66098 37.26902 63.82816 ! 19.73500 19.66792 35.55321 64.01021 ! 19.74000 19.67742 32.54178 64.18045 ! 19.74500 19.68627 29.95245 64.33668 ! 19.75000 19.69195 29.02307 64.48412 ! 19.75500 19.69295 30.40334 64.63269 ! 19.76000 19.68849 34.32602 64.79451 ! 19.76500 19.68358 38.26553 64.97599 ! 19.77000 19.68239 40.30140 65.17241 ! 19.77500 19.68680 39.68953 65.37239 ! 19.78000 19.69598 36.96716 65.56403 ! 19.78500 19.71159 31.56483 65.73536 ! 19.79000 19.72595 26.90119 65.88152 ! 19.79500 19.73907 22.93206 66.00611 ! 19.80000 19.74430 22.27994 66.11914 ! 19.80500 19.74508 23.36989 66.23326 ! 19.81000 19.73600 28.12055 66.36199 ! 19.81500 19.72693 32.58588 66.51375 ! 19.82000 19.72012 35.95629 66.68511 ! 19.82500 19.72179 36.12254 66.86531 ! 19.83000 19.73826 31.19134 67.03359 ! 19.83500 19.76131 24.31611 67.17236 ! 19.84000 19.79402 14.71225 67.26993 ! 19.84500 19.82935 4.85006 67.31884 ! 19.85000 19.86043 -3.12864 67.32314 ! 19.85500 19.88267 -8.02325 67.29526 ! 19.86000 19.89469 -9.71346 67.25092 ! 19.86500 19.89467 -8.01097 67.20661 ! 19.87000 19.88594 -4.14364 67.17622 ! 19.87500 19.87597 -0.24188 67.16526 ! 19.88000 19.86703 3.11194 67.17243 ! 19.88500 19.86340 4.96878 67.19263 ! 19.89000 19.86956 4.49735 67.21630 ! 19.89500 19.88737 1.60184 67.23155 ! 19.90000 19.91020 -2.03962 67.23045 ! 19.90500 19.93455 -5.61469 67.21132 ! 19.91000 19.95573 -8.23111 67.17670 ! 19.91500 19.97021 -9.38571 67.13266 ! 19.92000 19.97830 -9.32820 67.08587 ! 19.92500 19.98183 -8.52403 67.04124 ! 19.93000 19.97751 -6.65087 67.00331 ! 19.93500 19.96858 -4.36529 66.97577 ! 19.94000 19.95769 -2.12277 66.95955 ! 19.94500 19.94864 -0.40042 66.95324 ! 19.95000 19.94093 0.90712 66.95450 ! 19.95500 19.93276 2.00123 66.96178 ! 19.96000 19.92269 2.98469 66.97424 ! 19.96500 19.90832 3.96732 66.99162 ! 19.97000 19.89329 4.60255 67.01305 ! 19.97500 19.87926 4.78696 67.03652 ! 19.98000 19.86629 4.54839 67.05986 ! 19.98500 19.85980 3.75589 67.08062 ! 19.99000 19.86077 2.58457 67.09647 ! 19.99500 19.86732 1.27678 67.10612 --- 1,1000 ---- 15.00000 15.12396 -1239.55482 0.00000 ! 15.00500 14.75768 2473.15435 3.08400 ! 15.01000 15.13558 -1255.79414 6.12740 ! 15.01500 15.14907 -1340.65261 -0.36372 ! 15.02000 14.77035 2496.53852 2.52600 ! 15.02500 15.12877 -1037.71408 6.17306 ! 15.03000 15.17777 -1477.69021 -0.11545 ! 15.03500 14.78810 2468.99680 2.36281 ! 15.04000 15.12121 -812.13264 6.50497 ! 15.04500 15.21140 -1663.95241 0.31476 ! 15.05000 14.81200 2380.03972 2.10498 ! 15.05500 15.11374 -587.42138 6.58653 ! 15.06000 15.24212 -1821.18824 0.56500 ! 15.06500 14.83812 2268.84550 1.68415 ! 15.07000 15.10132 -313.17744 6.57332 ! 15.07500 15.27260 -1976.02059 0.85032 ! 15.08000 14.86053 2194.68405 1.39698 ! 15.08500 15.09461 -96.12775 6.64337 ! 15.09000 15.29175 -2017.47807 1.35935 ! 15.09500 14.88712 2078.79152 1.51264 ! 15.10000 15.09700 30.01635 6.78466 ! 15.10500 15.31485 -2098.45710 1.61356 ! 15.11000 14.91867 1913.27540 1.15060 ! 15.11500 15.09151 234.87967 6.52099 ! 15.12000 15.33661 -2166.13443 1.69285 ! 15.12500 14.94532 1796.77488 0.76945 ! 15.13000 15.08568 443.17112 6.36932 ! 15.13500 15.35656 -2215.57945 1.93830 ! 15.14000 14.96421 1757.91291 0.79413 ! 15.14500 15.08656 584.42511 6.64998 ! 15.15000 15.36600 -2160.00256 2.71103 ! 15.15500 14.99292 1620.82441 1.36309 ! 15.16000 15.08681 731.91293 7.24493 ! 15.16500 15.37826 -2132.60102 3.74321 ! 15.17000 15.03196 1380.38227 1.86266 ! 15.17500 15.08766 873.35951 7.49702 ! 15.18000 15.39840 -2183.95820 4.22052 ! 15.18500 15.06367 1213.30242 1.79388 ! 15.19000 15.08905 1009.49768 7.35088 ! 15.19500 15.40747 -2124.66124 4.56297 ! 15.20000 15.09096 1090.39804 1.97732 ! 15.20500 15.09471 1102.87748 7.46050 ! 15.21000 15.41307 -2030.66822 5.14103 ! 15.21500 15.11763 973.65749 2.49850 ! 15.22000 15.10332 1166.75501 7.84953 ! 15.22500 15.42380 -1988.00290 5.79641 ! 15.23000 15.14534 846.61329 2.94294 ! 15.23500 15.11371 1212.92724 8.09179 ! 15.24000 15.42993 -1899.26627 6.37594 ! 15.24500 15.17944 655.60122 3.26678 ! 15.25000 15.11779 1322.12126 8.21109 ! 15.25500 15.44042 -1854.18549 6.88093 ! 15.26000 15.20887 511.25656 3.52360 ! 15.26500 15.12761 1373.88090 8.23645 ! 15.27000 15.44696 -1769.62238 7.24709 ! 15.27500 15.23039 446.10188 3.93829 ! 15.28000 15.13913 1408.68861 8.57527 ! 15.28500 15.45733 -1723.25381 7.78885 ! 15.29000 15.25534 346.57452 4.34716 ! 15.29500 15.15350 1414.99533 8.75108 ! 15.30000 15.46777 -1677.70810 8.09430 ! 15.30500 15.27582 291.78782 4.62950 ! 15.31000 15.17035 1396.51889 8.85027 ! 15.31500 15.47327 -1582.71523 8.38477 ! 15.32000 15.30089 191.06530 4.90565 ! 15.32500 15.18530 1397.03429 8.87590 ! 15.33000 15.47673 -1467.33135 8.70016 ! 15.33500 15.32931 56.86981 5.17400 ! 15.34000 15.19452 1454.75390 8.95306 ! 15.34500 15.48577 -1407.65870 9.07080 ! 15.35000 15.35376 -37.63526 5.45756 ! 15.35500 15.20722 1477.81032 9.05800 ! 15.36000 15.49423 -1342.31630 9.39674 ! 15.36500 15.38255 -175.48074 5.60224 ! 15.37000 15.22156 1484.38500 8.87451 ! 15.37500 15.49874 -1237.36132 9.49206 ! 15.38000 15.41241 -324.11441 5.58838 ! 15.38500 15.23789 1471.14559 8.45595 ! 15.39000 15.50079 -1107.85606 9.36418 ! 15.39500 15.43777 -427.69417 5.52530 ! 15.40000 15.25324 1467.62499 8.12513 ! 15.40500 15.50577 -1007.70828 9.27492 ! 15.41000 15.45586 -458.60763 5.60913 ! 15.41500 15.27035 1446.49290 8.07884 ! 15.42000 15.51078 -907.76859 9.42565 ! 15.42500 15.47430 -493.01320 5.92370 ! 15.43000 15.28792 1420.77853 8.24311 ! 15.43500 15.51805 -830.48554 9.71885 ! 15.44000 15.49695 -569.54470 6.21877 ! 15.44500 15.30549 1395.12679 8.28273 ! 15.45000 15.52555 -755.46236 9.88189 ! 15.45500 15.51620 -611.99683 6.46324 ! 15.46000 15.32098 1390.18313 8.40870 ! 15.46500 15.52972 -647.23797 10.26607 ! 15.47000 15.54051 -705.10116 6.88522 ! 15.47500 15.33830 1367.04701 8.54008 ! 15.48000 15.53759 -575.92391 10.51789 ! 15.48500 15.56305 -780.46964 7.12691 ! 15.49000 15.35825 1317.49311 8.46947 ! 15.49500 15.54182 -468.15166 10.59282 ! 15.50000 15.59401 -940.05027 7.07232 ! 15.50500 15.37418 1308.21648 7.99273 ! 15.51000 15.54731 -373.05662 10.33063 ! 15.51500 15.62013 -1051.26549 6.76982 ! 15.52000 15.38864 1313.58304 7.42562 ! 15.52500 15.55243 -274.30111 10.02382 ! 15.53000 15.64082 -1108.21835 6.56753 ! 15.53500 15.40582 1291.79914 7.02648 ! 15.54000 15.55630 -163.02330 9.84842 ! 15.54500 15.65489 -1098.85369 6.69372 ! 15.55000 15.42673 1232.73234 7.02842 ! 15.55500 15.56104 -60.38894 9.95928 ! 15.56000 15.67496 -1149.60201 6.93430 ! 15.56500 15.44975 1152.52850 6.94162 ! 15.57000 15.56086 91.42991 10.05151 ! 15.57500 15.69688 -1218.83087 7.23301 ! 15.58000 15.47328 1067.20411 6.85394 ! 15.58500 15.56382 211.81180 10.05148 ! 15.59000 15.71471 -1247.06404 7.46335 ! 15.59500 15.49047 1045.26183 6.95885 ! 15.60000 15.57318 268.18004 10.24245 ! 15.60500 15.73083 -1258.29012 7.76718 ! 15.61000 15.51224 977.64705 7.06557 ! 15.61500 15.57966 353.40527 10.39320 ! 15.62000 15.74869 -1286.87082 8.05954 ! 15.62500 15.53230 927.03261 7.15994 ! 15.63000 15.59060 394.04836 10.46264 ! 15.63500 15.76491 -1299.09008 8.20004 ! 15.64000 15.55078 892.23272 7.18290 ! 15.64500 15.59188 531.20943 10.74150 ! 15.65000 15.78144 -1314.44892 8.78340 ! 15.65500 15.57332 816.84416 7.53939 ! 15.66000 15.59846 615.44716 11.12012 ! 15.66500 15.79710 -1321.04578 9.35612 ! 15.67000 15.59704 729.63082 7.87759 ! 15.67500 15.60541 695.85615 11.44130 ! 15.68000 15.81094 -1309.36312 9.90754 ! 15.68500 15.63281 521.91969 7.93893 ! 15.69000 15.60733 826.71297 11.31051 ! 15.69500 15.82071 -1257.05533 10.23465 ! 15.70000 15.66606 339.41029 7.94054 ! 15.70500 15.61038 946.16791 11.15449 ! 15.71000 15.83266 -1226.58328 10.45345 ! 15.71500 15.68867 263.27478 8.04518 ! 15.72000 15.62051 994.89990 11.19061 ! 15.72500 15.83962 -1146.23243 10.81228 ! 15.73000 15.71755 124.51398 8.25799 ! 15.73500 15.63170 1033.04692 11.15189 ! 15.74000 15.84976 -1097.56482 10.99059 ! 15.74500 15.74336 16.43118 8.28776 ! 15.75000 15.64403 1059.69509 10.97807 ! 15.75500 15.85247 -974.74211 11.19046 ! 15.76000 15.76914 -91.37667 8.52516 ! 15.76500 15.65218 1128.18264 11.11717 ! 15.77000 15.86301 -930.10168 11.61238 ! 15.77500 15.79429 -192.89408 8.80489 ! 15.78000 15.66085 1191.49863 11.30140 ! 15.78500 15.87076 -857.57302 12.13621 ! 15.79000 15.81998 -299.76439 9.24287 ! 15.79500 15.67741 1175.87039 11.43313 ! 15.80000 15.87288 -728.75900 12.55091 ! 15.80500 15.84955 -445.45933 9.61537 ! 15.81000 15.68895 1210.47463 11.52791 ! 15.81500 15.87857 -635.71623 12.96480 ! 15.82000 15.87164 -516.41783 10.08447 ! 15.82500 15.70932 1156.75197 11.68530 ! 15.83000 15.87786 -478.64089 13.38058 ! 15.83500 15.90129 -662.90051 10.52673 ! 15.84000 15.72566 1143.39398 11.72796 ! 15.84500 15.87683 -318.34424 13.79058 ! 15.85000 15.92435 -743.53156 11.13589 ! 15.85500 15.74274 1122.55262 12.08345 ! 15.86000 15.87997 -199.74210 14.39047 ! 15.86500 15.94448 -794.78474 11.90416 ! 15.87000 15.75903 1109.73350 12.69153 ! 15.87500 15.88733 -123.31350 15.15758 ! 15.88000 15.96595 -859.54158 12.70044 ! 15.88500 15.77948 1055.20645 13.18960 ! 15.89000 15.89447 -44.69207 15.71589 ! 15.89500 15.98914 -941.35529 13.25077 ! 15.90000 15.80190 980.98533 13.34985 ! 15.90500 15.90101 39.92220 15.90211 ! 15.91000 16.01505 -1050.45849 13.37577 ! 15.91500 15.81966 953.38956 13.13310 ! 15.92000 15.90713 128.74321 15.83843 ! 15.92500 16.03408 -1090.81633 13.43325 ! 15.93000 15.83941 905.91957 12.97101 ! 15.93500 15.90800 269.96799 15.91073 ! 15.94000 16.05107 -1110.73092 13.80882 ! 15.94500 15.86041 845.88023 13.14669 ! 15.95000 15.91128 387.24342 16.22950 ! 15.95500 16.07103 -1160.25107 14.29698 ! 15.96000 15.88067 793.30850 13.37963 ! 15.96500 15.92043 445.65047 16.47702 ! 15.97000 16.08645 -1164.48887 14.67993 ! 15.97500 15.90170 732.98062 13.60116 ! 15.98000 15.92410 558.98366 16.83107 ! 15.98500 16.10153 -1165.25082 15.31540 ! 15.99000 15.92725 627.50596 13.97104 ! 15.99500 15.93418 608.16894 17.06023 ! 16.00000 16.11251 -1125.10280 15.76789 ! 16.00500 15.94881 561.94846 14.36000 ! 16.01000 15.94385 661.49278 17.41861 ! 16.01500 16.12822 -1132.20916 16.24182 ! 16.02000 15.97340 465.96893 14.57622 ! 16.02500 15.95436 706.40052 17.50714 ! 16.03000 16.14238 -1123.79185 16.46366 ! 16.03500 15.99890 360.99543 14.55667 ! 16.04000 15.96021 797.90965 17.45393 ! 16.04500 16.15901 -1140.14711 16.59834 ! 16.05000 16.01760 324.02763 14.55804 ! 16.05500 15.97084 841.64279 17.47222 ! 16.06000 16.16813 -1081.30308 16.87307 ! 16.06500 16.04366 213.37420 14.70324 ! 16.07000 15.97827 917.26600 17.52984 ! 16.07500 16.18307 -1080.73601 17.12117 ! 16.08000 16.07118 88.18487 14.63979 ! 16.08500 15.98824 967.63540 17.27934 ! 16.09000 16.19476 -1047.61972 17.07938 ! 16.09500 16.09364 13.63765 14.49443 ! 16.10000 16.00335 966.49058 16.94475 ! 16.10500 16.20340 -983.97302 16.90104 ! 16.11000 16.11534 -53.35610 14.30772 ! 16.11500 16.01754 974.61811 16.61087 ! 16.12000 16.20814 -881.42168 16.84386 ! 16.12500 16.13699 -119.92897 14.34049 ! 16.13000 16.03346 965.43914 16.45426 ! 16.13500 16.21288 -778.84014 16.92076 ! 16.14000 16.16155 -215.51743 14.43487 ! 16.14500 16.04917 958.25913 16.29172 ! 16.15000 16.21505 -650.46140 17.06122 ! 16.15500 16.18398 -289.79289 14.71058 ! 16.16000 16.05950 1005.03631 16.49869 ! 16.16500 16.22365 -586.46982 17.54510 ! 16.17000 16.20640 -363.97442 15.16899 ! 16.17500 16.07569 993.05980 16.74171 ! 16.18000 16.23418 -541.77147 17.86993 ! 16.18500 16.23244 -474.38428 15.32954 ! 16.19000 16.09606 939.43049 16.49215 ! 16.19500 16.23941 -444.14779 17.73036 ! 16.20000 16.25641 -564.13072 15.20966 ! 16.20500 16.11415 908.50256 16.07059 ! 16.21000 16.23863 -286.32067 17.62605 ! 16.21500 16.27561 -606.11516 15.39496 ! 16.22000 16.12700 930.03122 16.20475 ! 16.22500 16.24178 -167.75865 18.11043 ! 16.23000 16.29229 -622.87144 16.13386 ! 16.23500 16.14824 867.58829 16.74565 ! 16.24000 16.24608 -60.79835 18.76262 ! 16.24500 16.31592 -709.22782 16.83756 ! 16.25000 16.16917 808.27272 17.08517 ! 16.25500 16.26061 -56.12137 18.96555 ! 16.26000 16.33555 -755.52872 16.93642 ! 16.26500 16.19287 721.31112 16.85088 ! 16.27000 16.26827 17.32819 18.69748 ! 16.27500 16.35439 -793.87765 16.75610 ! 16.28000 16.21573 642.71195 16.37819 ! 16.28500 16.27237 126.31032 18.30074 ! 16.29000 16.37280 -828.00714 16.54650 ! 16.29500 16.23843 565.68895 15.89071 ! 16.30000 16.27952 204.76784 17.81685 ! 16.30500 16.38660 -816.04215 16.28866 ! 16.31000 16.26098 490.18196 15.47401 ! 16.31500 16.28775 272.50078 17.38072 ! 16.32000 16.39600 -759.96632 16.16206 ! 16.32500 16.28146 435.36997 15.35056 ! 16.33000 16.29457 354.28339 17.32470 ! 16.33500 16.40680 -717.95528 16.41552 ! 16.34000 16.30151 384.87754 15.58282 ! 16.34500 16.30246 425.36627 17.60843 ! 16.35000 16.42175 -717.52152 16.87805 ! 16.35500 16.32096 340.35060 15.93512 ! 16.36000 16.31865 413.52897 17.81982 ! 16.36500 16.43801 -730.14376 17.02828 ! 16.37000 16.34097 290.26448 15.92858 ! 16.37500 16.33335 416.46601 17.69541 ! 16.38000 16.44647 -664.70706 17.07481 ! 16.38500 16.35971 252.93424 16.04537 ! 16.39000 16.34857 414.26798 17.71338 ! 16.39500 16.45754 -625.39240 17.18557 ! 16.40000 16.37494 250.55599 16.24848 ! 16.40500 16.36596 390.44024 17.85097 ! 16.41000 16.47161 -616.10594 17.28680 ! 16.41500 16.39065 243.48082 16.35524 ! 16.42000 16.38025 397.47711 17.95764 ! 16.42500 16.48474 -597.39246 17.45785 ! 16.43000 16.40564 243.56126 16.57327 ! 16.43500 16.39335 416.51401 18.22346 ! 16.44000 16.49532 -553.15185 17.88186 ! 16.44500 16.42441 205.94351 17.01384 ! 16.45000 16.40662 433.84023 18.61330 ! 16.45500 16.50733 -523.33753 18.38956 ! 16.46000 16.44704 129.55395 17.40510 ! 16.46500 16.42190 430.95534 18.80637 ! 16.47000 16.52107 -510.72677 18.60694 ! 16.47500 16.46451 104.86264 17.59228 ! 16.48000 16.43790 421.03617 18.90703 ! 16.48500 16.52869 -436.94628 18.86725 ! 16.49000 16.48161 83.88931 17.98461 ! 16.49500 16.44893 460.70522 19.34610 ! 16.50000 16.54252 -425.15328 19.43498 ! 16.50500 16.50101 39.92234 18.47190 ! 16.51000 16.46271 472.93953 19.75406 ! 16.51500 16.55966 -446.55123 19.82003 ! 16.52000 16.52191 -19.10793 18.65588 ! 16.52500 16.47452 504.80118 19.87011 ! 16.53000 16.56842 -384.15940 20.17172 ! 16.53500 16.54073 -57.33979 19.06797 ! 16.54000 16.48602 539.79574 20.27411 ! 16.54500 16.57886 -338.60024 20.77710 ! 16.55000 16.56244 -124.39931 19.61960 ! 16.55500 16.49674 582.64841 20.76522 ! 16.56000 16.59428 -342.76285 21.36493 ! 16.56500 16.57872 -137.18877 20.16506 ! 16.57000 16.51514 548.63759 21.19368 ! 16.57500 16.60785 -328.51427 21.74399 ! 16.58000 16.60053 -205.26591 20.40954 ! 16.58500 16.52840 565.98625 21.31134 ! 16.59000 16.61275 -227.46498 22.15764 ! 16.59500 16.62522 -302.21503 20.83344 ! 16.60000 16.54517 548.31295 21.44868 ! 16.60500 16.62014 -151.38086 22.44101 ! 16.61000 16.64478 -347.77008 21.19314 ! 16.61500 16.56012 548.79836 21.69571 ! 16.62000 16.63002 -100.23320 22.81712 ! 16.62500 16.66111 -361.05679 21.66390 ! 16.63000 16.58033 496.66427 22.00291 ! 16.63500 16.63992 -49.15302 23.12169 ! 16.64000 16.67742 -374.15718 22.06342 ! 16.64500 16.59808 469.19506 22.30101 ! 16.65000 16.64945 5.52263 23.48781 ! 16.65500 16.69446 -394.56371 22.51520 ! 16.66000 16.61347 465.33966 22.69214 ! 16.66500 16.65808 69.15022 24.02837 ! 16.67000 16.71442 -444.24310 23.09064 ! 16.67500 16.62691 480.86071 23.18218 ! 16.68000 16.67011 98.91349 24.63162 ! 16.68500 16.73010 -451.02039 23.75135 ! 16.69000 16.64783 421.66498 23.67796 ! 16.69500 16.68199 130.11212 25.05740 ! 16.70000 16.74564 -456.44816 24.24156 ! 16.70500 16.66516 398.41486 24.09648 ! 16.71000 16.69386 161.39162 25.49600 ! 16.71500 16.76212 -471.15958 24.72158 ! 16.72000 16.68509 349.06143 24.41633 ! 16.72500 16.70688 181.23009 25.74206 ! 16.73000 16.78081 -508.07933 24.92494 ! 16.73500 16.70406 309.37361 24.42817 ! 16.74000 16.71947 205.30378 25.71486 ! 16.74500 16.79665 -516.46284 24.93697 ! 16.75000 16.72232 276.83857 24.33791 ! 16.75500 16.73048 245.24585 25.64312 ! 16.76000 16.80972 -497.16554 25.01332 ! 16.76500 16.73804 269.63827 24.44450 ! 16.77000 16.74316 268.44209 25.78970 ! 16.77500 16.82372 -487.15759 25.24291 ! 16.78000 16.75621 237.85212 24.61965 ! 16.78500 16.75796 270.43831 25.89037 ! 16.79000 16.83408 -440.79649 25.46448 ! 16.79500 16.77689 181.13538 24.81533 ! 16.80000 16.76779 322.05544 26.07330 ! 16.80500 16.84343 -384.27957 25.91774 ! 16.81000 16.80070 93.01232 25.18957 ! 16.81500 16.77618 388.19150 26.39258 ! 16.82000 16.85596 -359.56601 26.46415 ! 16.82500 16.81996 50.42973 25.69131 ! 16.83000 16.79054 394.62080 26.80393 ! 16.83500 16.86933 -343.25703 26.93234 ! 16.84000 16.84041 -4.06562 26.06404 ! 16.84500 16.80430 407.01039 27.07140 ! 16.85000 16.88517 -351.74535 27.20956 ! 16.85500 16.86073 -57.30876 26.18693 ! 16.86000 16.81516 448.42096 27.16471 ! 16.86500 16.89930 -343.01757 27.42821 ! 16.87000 16.87569 -56.88970 26.42845 ! 16.87500 16.82722 477.77698 27.48066 ! 16.88000 16.91532 -353.16784 27.79219 ! 16.88500 16.89474 -97.44463 26.66566 ! 16.89000 16.84396 460.38089 27.57300 ! 16.89500 16.92614 -311.35616 27.94556 ! 16.90000 16.90987 -98.66778 26.92050 ! 16.90500 16.85855 464.54506 27.83519 ! 16.91000 16.93587 -258.71891 28.34976 ! 16.91500 16.93386 -188.63193 27.23138 ! 16.92000 16.86974 502.62952 28.01637 ! 16.92500 16.94727 -222.71075 28.71617 ! 16.93000 16.95003 -200.26989 27.65872 ! 16.93500 16.88521 497.86560 28.40271 ! 16.94000 16.96075 -207.47252 29.12869 ! 16.94500 16.97118 -261.83530 27.95542 ! 16.95000 16.90144 485.62491 28.51490 ! 16.95500 16.97472 -197.21626 29.23592 ! 16.96000 16.98828 -282.75804 28.03598 ! 16.96500 16.91795 470.54195 28.50544 ! 16.97000 16.98627 -162.73129 29.27497 ! 16.97500 17.00156 -265.59818 28.20415 ! 16.98000 16.93267 473.34080 28.72350 ! 16.98500 16.99459 -95.90426 29.66709 ! 16.99000 17.01321 -232.12960 28.84701 ! 16.99500 16.95020 447.97078 29.38661 ! 17.00000 17.01078 -107.83427 30.23695 ! 17.00500 17.02520 -202.01005 29.46234 ! 17.01000 16.96918 408.19200 29.97780 ! 17.01500 17.02650 -115.03167 30.71070 ! 17.02000 17.04506 -250.59106 29.79664 ! 17.02500 16.98410 409.01488 30.19270 ! 17.03000 17.03959 -95.87964 30.97554 ! 17.03500 17.06386 -288.55867 30.01444 ! 17.04000 16.99866 413.39826 30.32654 ! 17.04500 17.04481 1.92717 31.36486 ! 17.05000 17.07824 -282.39545 30.66368 ! 17.05500 17.01550 394.96656 30.94511 ! 17.06000 17.05468 53.23896 32.06563 ! 17.06500 17.09569 -306.93325 31.43139 ! 17.07000 17.03560 343.97939 31.52401 ! 17.07500 17.06586 91.44972 32.61258 ! 17.08000 17.11510 -350.98315 31.96374 ! 17.08500 17.05961 253.93003 31.72111 ! 17.09000 17.07652 134.78698 32.69290 ! 17.09500 17.12858 -335.77918 32.19042 ! 17.10000 17.08620 137.97384 31.69591 ! 17.10500 17.08551 194.94233 32.52820 ! 17.11000 17.14477 -347.68324 32.14635 ! 17.11500 17.10659 84.10819 31.48741 ! 17.12000 17.09841 215.91962 32.23748 ! 17.12500 17.16020 -352.03042 31.89720 ! 17.13000 17.12294 70.63438 31.19371 ! 17.13500 17.11173 232.72413 31.95211 ! 17.14000 17.17592 -359.19202 31.63594 ! 17.14500 17.14103 39.68338 30.83717 ! 17.15000 17.12428 257.24915 31.57950 ! 17.15500 17.18874 -337.36053 31.37922 ! 17.16000 17.15561 43.86668 30.64549 ! 17.16500 17.13421 307.94413 31.52501 ! 17.17000 17.20120 -312.03802 31.51478 ! 17.17500 17.16924 57.59333 30.87867 ! 17.18000 17.14853 314.74633 31.80952 ! 17.18500 17.21506 -300.57342 31.84495 ! 17.19000 17.18798 20.21357 31.14405 ! 17.19500 17.16643 285.69517 31.90882 ! 17.20000 17.22682 -268.22120 31.95251 ! 17.20500 17.21192 -69.22340 31.10889 ! 17.21000 17.18186 281.37155 31.63926 ! 17.21500 17.24337 -283.67283 31.63351 ! 17.22000 17.22648 -64.80836 30.76231 ! 17.22500 17.19687 281.26886 31.30346 ! 17.23000 17.25405 -240.50186 31.40538 ! 17.23500 17.24224 -72.40646 30.62311 ! 17.24000 17.20763 323.74854 31.25146 ! 17.24500 17.26716 -221.62488 31.50677 ! 17.25000 17.25725 -72.51383 30.77142 ! 17.25500 17.22615 288.49620 31.31138 ! 17.26000 17.28031 -203.05561 31.52498 ! 17.26500 17.27393 -89.31803 30.79405 ! 17.27000 17.24453 254.66476 31.20741 ! 17.27500 17.28639 -113.91641 31.55929 ! 17.28000 17.28855 -85.51721 31.06070 ! 17.28500 17.25911 258.91588 31.49420 ! 17.29000 17.29790 -79.00305 31.94398 ! 17.29500 17.30368 -86.76726 31.52955 ! 17.30000 17.27192 280.80956 32.01466 ! 17.30500 17.31053 -55.30158 32.57843 ! 17.31000 17.32673 -167.28431 32.02197 ! 17.31500 17.28899 260.13455 32.25409 ! 17.32000 17.32530 -53.04789 32.77181 ! 17.32500 17.34332 -183.20145 32.18118 ! 17.33000 17.30949 205.09325 32.23591 ! 17.33500 17.34140 -63.95471 32.58876 ! 17.34000 17.35839 -183.88512 31.96916 ! 17.34500 17.32257 224.29928 32.07020 ! 17.35000 17.35593 -59.33005 32.48262 ! 17.35500 17.37692 -219.21190 31.78626 ! 17.36000 17.33526 247.37396 31.85667 ! 17.36500 17.36434 6.62196 32.49166 ! 17.37000 17.39050 -205.01426 31.99568 ! 17.37500 17.35378 212.20370 32.01365 ! 17.38000 17.37015 98.47710 32.79035 ! 17.38500 17.40906 -240.57712 32.43510 ! 17.39000 17.36941 205.91206 32.34844 ! 17.39500 17.38436 106.41151 33.12925 ! 17.40000 17.42151 -215.11922 32.85748 ! 17.40500 17.39329 117.13681 32.61252 ! 17.41000 17.39642 135.82504 33.24493 ! 17.41500 17.43309 -180.87118 33.13231 ! 17.42000 17.41650 35.01488 32.76767 ! 17.42500 17.40974 152.61968 33.23676 ! 17.43000 17.44720 -172.00790 33.18829 ! 17.43500 17.43428 7.19514 32.77626 ! 17.44000 17.42444 155.59486 33.18323 ! 17.44500 17.46292 -179.18971 33.12424 ! 17.45000 17.45373 -37.30903 32.58300 ! 17.45500 17.43521 197.90606 32.98449 ! 17.46000 17.48043 -204.28358 32.96855 ! 17.46500 17.47054 -55.44934 32.31921 ! 17.47000 17.44683 231.65582 32.75973 ! 17.47500 17.49256 -175.55437 32.89998 ! 17.48000 17.48926 -92.55929 32.22970 ! 17.48500 17.45695 280.52653 32.69962 ! 17.49000 17.50310 -130.97483 33.07350 ! 17.49500 17.50338 -83.77096 32.53663 ! 17.50000 17.47527 247.25682 32.94535 ! 17.50500 17.51220 -72.00593 33.38347 ! 17.51000 17.52085 -108.49584 32.93222 ! 17.51500 17.49393 210.71244 33.18776 ! 17.52000 17.52273 -27.33018 33.64622 ! 17.52500 17.54086 -158.58473 33.18143 ! 17.53000 17.51019 198.08642 33.28018 ! 17.53500 17.53792 -29.23106 33.70232 ! 17.54000 17.55499 -149.91256 33.25446 ! 17.54500 17.52768 173.18863 33.31265 ! 17.55000 17.55051 -5.09408 33.73289 ! 17.55500 17.56846 -134.63989 33.38356 ! 17.56000 17.55049 95.07534 33.28464 ! 17.56500 17.55715 78.51505 33.71862 ! 17.57000 17.58709 -170.87926 33.48771 ! 17.57500 17.56637 86.29578 33.27625 ! 17.58000 17.56887 111.33973 33.77034 ! 17.58500 17.59700 -120.00685 33.74867 ! 17.59000 17.58325 67.52937 33.61748 ! 17.59500 17.57860 164.00875 34.19632 ! 17.60000 17.61279 -127.90451 34.28658 ! 17.60500 17.60361 13.86534 34.00149 ! 17.61000 17.59122 187.80942 34.50567 ! 17.61500 17.62774 -127.36533 34.65678 ! 17.62000 17.62390 -39.04195 34.24077 ! 17.62500 17.60726 177.41508 34.58670 ! 17.63000 17.64481 -148.12532 34.65992 ! 17.63500 17.63999 -49.88165 34.16491 ! 17.64000 17.62108 189.21347 34.51323 ! 17.64500 17.65404 -90.44856 34.76015 ! 17.65000 17.65711 -71.06026 34.35637 ! 17.65500 17.63224 227.59540 34.74771 ! 17.66000 17.66723 -72.27589 35.13601 ! 17.66500 17.67857 -135.65412 34.61619 ! 17.67000 17.64471 252.94097 34.90940 ! 17.67500 17.68294 -79.44806 35.34314 ! 17.68000 17.70154 -215.40583 34.60600 ! 17.68500 17.65522 297.80952 34.81201 ! 17.69000 17.69561 -56.10809 35.41626 ! 17.69500 17.71727 -222.66968 34.71932 ! 17.70000 17.67162 283.80102 34.87215 ! 17.70500 17.70740 -23.95230 35.52177 ! 17.71000 17.73522 -252.17145 34.83146 ! 17.71500 17.68619 288.09156 34.92126 ! 17.72000 17.72195 -19.49905 35.59274 ! 17.72500 17.75481 -298.09506 34.79876 ! 17.73000 17.70472 252.84803 34.68564 ! 17.73500 17.73332 16.78573 35.35972 ! 17.74000 17.77435 -343.46194 34.54303 ! 17.74500 17.72681 181.85852 34.13902 ! 17.75000 17.73958 104.17746 34.85411 ! 17.75500 17.79108 -360.84505 34.21245 ! 17.76000 17.74844 115.64692 33.59945 ! 17.76500 17.74899 160.14496 34.28893 ! 17.77000 17.80716 -371.56781 33.76037 ! 17.77500 17.76410 109.01443 33.10399 ! 17.78000 17.75770 223.02730 33.93409 ! 17.78500 17.82384 -388.44039 33.52056 ! 17.79000 17.78413 58.74648 32.69633 ! 17.79500 17.77136 236.36477 33.43410 ! 17.80000 17.83392 -339.19127 33.17704 ! 17.80500 17.80609 -10.85648 32.30192 ! 17.81000 17.78204 279.59865 32.97377 ! 17.81500 17.84479 -297.89831 32.92802 ! 17.82000 17.82515 -51.50419 32.05452 ! 17.82500 17.79550 294.98360 32.66322 ! 17.83000 17.85023 -202.30761 32.89491 ! 17.83500 17.84533 -103.34343 32.13078 ! 17.84000 17.80744 325.63118 32.68650 ! 17.84500 17.86091 -159.09992 33.10283 ! 17.85000 17.86722 -172.15318 32.27469 ! 17.85500 17.81738 376.23354 32.78489 ! 17.86000 17.87092 -109.15882 33.45258 ! 17.86500 17.88731 -223.11001 32.62191 ! 17.87000 17.83724 327.61246 32.88317 ! 17.87500 17.87801 -30.13037 33.62687 ! 17.88000 17.90316 -231.56743 32.97263 ! 17.88500 17.85823 267.68902 33.06293 ! 17.89000 17.88883 11.73927 33.76150 ! 17.89500 17.91929 -242.87878 33.18365 ! 17.90000 17.87549 245.05094 33.18908 ! 17.90500 17.89544 95.64209 34.04082 ! 17.91000 17.93659 -265.89708 33.61518 ! 17.91500 17.89509 199.13166 33.44826 ! 17.92000 17.90223 177.68886 34.39032 ! 17.92500 17.95381 -288.09386 34.11430 ! 17.93000 17.91165 183.53996 33.85292 ! 17.93500 17.91539 196.12187 34.80207 ! 17.94000 17.96672 -267.19634 34.62439 ! 17.94500 17.93362 113.80399 34.24091 ! 17.95000 17.92644 235.61348 35.11445 ! 17.95500 17.98244 -274.44864 35.01736 ! 17.96000 17.95136 86.44557 34.54735 ! 17.96500 17.94221 227.87539 35.33316 ! 17.97000 17.99626 -262.58043 35.24639 ! 17.97500 17.96972 52.83195 34.72202 ! 17.98000 17.95359 264.05573 35.51424 ! 17.98500 18.00721 -222.13062 35.61905 ! 17.99000 17.99468 -46.81103 34.94670 ! 17.99500 17.96155 334.47285 35.66585 ! 18.00000 18.02498 -249.82585 35.87747 ! 18.00500 18.01500 -99.99086 35.00293 ! 18.01000 17.97791 320.93816 35.55530 ! 18.01500 18.03330 -183.01077 35.90012 ! 18.02000 18.03602 -160.22954 35.04202 ! 18.02500 17.99049 345.13066 35.50427 ! 18.03000 18.04009 -100.88575 36.11488 ! 18.03500 18.05680 -217.95818 35.31777 ! 18.04000 18.00099 390.09085 35.74810 ! 18.04500 18.04517 -1.71440 36.71904 ! 18.05000 18.07542 -254.15605 36.07937 ! 18.05500 18.01961 353.92369 36.32879 ! 18.06000 18.05513 48.67648 37.33529 ! 18.06500 18.09345 -284.48196 36.74577 ! 18.07000 18.04815 218.47116 36.58075 ! 18.07500 18.06642 85.80588 37.34144 ! 18.08000 18.11082 -308.18709 36.78549 ! 18.08500 18.06701 179.94083 36.46487 ! 18.09000 18.07750 124.99882 37.22722 ! 18.09500 18.12481 -298.05055 36.79459 ! 18.10000 18.08245 175.49703 36.48821 ! 18.10500 18.08353 214.65134 37.46358 ! 18.11000 18.13375 -237.45065 37.40658 ! 18.11500 18.10475 102.51174 37.06923 ! 18.12000 18.09344 265.59675 37.98950 ! 18.12500 18.14560 -205.99681 38.13850 ! 18.13000 18.12522 47.78436 37.74297 ! 18.13500 18.10570 293.00813 38.59495 ! 18.14000 18.15924 -192.39093 38.84650 ! 18.14500 18.14609 -10.90429 38.33826 ! 18.15000 18.12170 283.03068 39.01857 ! 18.15500 18.16968 -146.82973 39.35908 ! 18.16000 18.16391 -39.10333 38.89424 ! 18.16500 18.13798 270.17677 39.47193 ! 18.17000 18.18369 -136.94632 39.80500 ! 18.17500 18.18384 -88.36394 39.24173 ! 18.18000 18.15516 248.38251 39.64178 ! 18.18500 18.19699 -119.93649 39.96289 ! 18.19000 18.20620 -161.95393 39.25816 ! 18.19500 18.17335 216.53550 39.39462 ! 18.20000 18.20640 -63.96699 39.77604 ! 18.20500 18.22155 -165.46649 39.20246 ! 18.21000 18.19391 160.92573 39.19110 ! 18.21500 18.21635 -13.53803 39.55957 ! 18.22000 18.23382 -138.24333 39.18012 ! 18.22500 18.21344 115.55971 39.12341 ! 18.23000 18.22157 84.25062 39.62294 ! 18.23500 18.24897 -139.66626 39.48440 ! 18.24000 18.23304 69.61617 39.30927 ! 18.24500 18.23211 128.94264 39.80567 ! 18.25000 18.26164 -116.42560 39.83696 ! 18.25500 18.25321 17.90673 39.59066 ! 18.26000 18.24781 121.89269 39.94016 ! 18.26500 18.27361 -86.12819 40.02957 ! 18.27000 18.27039 -3.93165 39.80442 ! 18.27500 18.26138 136.24203 40.13520 ! 18.28000 18.28408 -40.76053 40.37390 ! 18.28500 18.29117 -61.73827 40.11766 ! 18.29000 18.27369 163.13065 40.37114 ! 18.29500 18.29640 -14.04479 40.74385 ! 18.30000 18.30813 -81.28451 40.50553 ! 18.30500 18.28799 170.11993 40.72762 ! 18.31000 18.30832 16.78540 41.19488 ! 18.31500 18.32807 -130.69496 40.91011 ! 18.32000 18.30527 147.32026 40.95167 ! 18.32500 18.31761 73.90269 41.50473 ! 18.33000 18.34187 -118.73367 41.39265 ! 18.33500 18.32375 112.51010 41.37709 ! 18.34000 18.32716 128.35325 41.97925 ! 18.34500 18.35627 -112.69926 42.01839 ! 18.35000 18.34674 32.63146 41.81822 ! 18.35500 18.33944 155.57237 42.28873 ! 18.36000 18.36913 -91.29075 42.44943 ! 18.36500 18.36243 25.71476 42.28549 ! 18.37000 18.35192 180.75082 42.80165 ! 18.37500 18.37892 -39.15510 43.15564 ! 18.38000 18.38699 -69.88218 42.88305 ! 18.38500 18.36246 225.37478 43.27178 ! 18.39000 18.38927 7.28236 43.85342 ! 18.39500 18.40925 -142.46013 43.51548 ! 18.40000 18.37951 204.89242 43.67156 ! 18.40500 18.40425 7.45127 44.20242 ! 18.41000 18.42665 -166.46713 43.80488 ! 18.41500 18.39588 191.16923 43.86663 ! 18.42000 18.41712 28.75080 44.41644 ! 18.42500 18.43947 -144.65522 44.12667 ! 18.43000 18.41295 170.45437 44.19117 ! 18.43500 18.43087 41.25451 44.72044 ! 18.44000 18.45626 -162.64560 44.41697 ! 18.44500 18.43107 139.27082 44.35853 ! 18.45000 18.44180 82.02502 44.91177 ! 18.45500 18.47238 -173.77048 44.68241 ! 18.46000 18.44936 106.43379 44.51406 ! 18.46500 18.45304 119.61977 45.07920 ! 18.47000 18.48548 -154.75111 44.99137 ! 18.47500 18.46668 83.20257 44.81250 ! 18.48000 18.46557 144.34562 45.38137 ! 18.48500 18.49643 -114.28789 45.45651 ! 18.49000 18.48336 66.38712 45.33676 ! 18.49500 18.47913 158.65497 45.89937 ! 18.50000 18.51390 -139.03662 45.94841 ! 18.50500 18.50468 3.15993 45.60872 ! 18.51000 18.49672 132.80523 45.94863 ! 18.51500 18.52600 -110.02777 46.00558 ! 18.52000 18.51971 2.90129 45.73776 ! 18.52500 18.51165 133.48437 46.07872 ! 18.53000 18.53860 -85.97061 46.19751 ! 18.53500 18.53647 -14.73184 45.94575 ! 18.54000 18.52022 197.75724 46.40332 ! 18.54500 18.55583 -108.28558 46.62700 ! 18.55000 18.55164 -16.37085 46.31535 ! 18.55500 18.53458 204.15978 46.78483 ! 18.56000 18.57383 -138.26176 46.94957 ! 18.56500 18.57314 -81.38200 46.40046 ! 18.57000 18.54503 249.68969 46.82123 ! 18.57500 18.58732 -123.19553 47.13747 ! 18.58000 18.58984 -98.38416 46.58352 ! 18.58500 18.55636 286.42433 47.05362 ! 18.59000 18.59887 -88.66119 47.54803 ! 18.59500 18.60902 -140.16169 46.97597 ! 18.60000 18.57168 283.22068 47.33362 ! 18.60500 18.60759 -25.90322 47.97691 ! 18.61000 18.63072 -207.23122 47.39407 ! 18.61500 18.59029 247.11143 47.49377 ! 18.62000 18.62141 -14.11120 48.07627 ! 18.62500 18.65108 -260.76557 47.38908 ! 18.63000 18.60887 211.30724 47.26544 ! 18.63500 18.63015 48.54618 47.91507 ! 18.64000 18.66528 -252.83069 47.40436 ! 18.64500 18.62659 184.06171 47.23244 ! 18.65000 18.63558 144.20689 48.05311 ! 18.65500 18.68086 -258.60301 47.76712 ! 18.66000 18.64392 160.80330 47.52262 ! 18.66500 18.65069 143.07798 48.28232 ! 18.67000 18.69583 -258.34545 47.99415 ! 18.67500 18.66358 114.19965 47.63379 ! 18.68000 18.66714 128.61661 48.24083 ! 18.68500 18.70904 -240.37204 47.96144 ! 18.69000 18.67925 107.52317 47.62932 ! 18.69500 18.67409 209.11197 48.42091 ! 18.70000 18.71995 -199.54309 48.44483 ! 18.70500 18.69427 107.26353 48.21413 ! 18.71000 18.68704 229.57265 49.05622 ! 18.71500 18.73053 -155.25270 49.24202 ! 18.72000 18.71690 31.02814 48.93146 ! 18.72500 18.70532 196.81443 49.50107 ! 18.73000 18.74334 -133.41674 49.65956 ! 18.73500 18.73795 -29.46986 49.25234 ! 18.74000 18.72009 199.10845 49.67644 ! 18.74500 18.75435 -93.47838 49.94051 ! 18.75000 18.75601 -60.07652 49.55663 ! 18.75500 18.73420 207.96856 49.92636 ! 18.76000 18.76144 -14.39739 50.41029 ! 18.76500 18.77180 -68.00664 50.20428 ! 18.77000 18.74963 203.70554 50.54352 ! 18.77500 18.77585 -8.48956 51.03156 ! 18.78000 18.79609 -160.88667 50.60812 ! 18.78500 18.76696 180.35601 50.65680 ! 18.79000 18.79199 -19.94762 51.05782 ! 18.79500 18.81302 -180.19010 50.55747 ! 18.80000 18.78504 149.64070 50.48110 ! 18.80500 18.79951 54.88475 50.99241 ! 18.81000 18.82727 -172.70477 50.69786 ! 18.81500 18.79868 163.21327 50.67413 ! 18.82000 18.81181 81.93657 51.28701 ! 18.82500 18.83552 -105.17182 51.22892 ! 18.83000 18.82338 66.15191 51.13137 ! 18.83500 18.82807 69.30477 51.47001 ! 18.84000 18.85095 -109.54332 51.36942 ! 18.84500 18.84421 7.92781 51.11538 ! 18.85000 18.84098 90.21226 51.36073 ! 18.85500 18.87163 -166.30407 51.17050 ! 18.86000 18.85902 9.78274 50.77919 ! 18.86500 18.85064 143.63030 51.16273 ! 18.87000 18.88205 -120.47396 51.22062 ! 18.87500 18.87522 -2.15217 50.91405 ! 18.88000 18.86201 179.89941 51.35842 ! 18.88500 18.89554 -105.38184 51.54471 ! 18.89000 18.89587 -58.70859 51.13449 ! 18.89500 18.88087 141.30017 51.34097 ! 18.90000 18.90746 -74.57582 51.50778 ! 18.90500 18.91550 -104.98257 51.05888 ! 18.91000 18.89655 134.48141 51.13263 ! 18.91500 18.91760 -26.04976 51.40371 ! 18.92000 18.92928 -92.84257 51.10648 ! 18.92500 18.90875 162.45846 51.28052 ! 18.93000 18.92861 13.85787 51.72131 ! 18.93500 18.94368 -86.78480 51.53899 ! 18.94000 18.92361 163.86345 51.73169 ! 18.94500 18.94258 24.19972 52.20185 ! 18.95000 18.96563 -156.27247 51.87166 ! 18.95500 18.94581 91.94991 51.71086 ! 18.96000 18.95391 60.90227 52.09299 ! 18.96500 18.97705 -120.47666 51.94405 ! 18.97000 18.96715 28.53645 51.71420 ! 18.97500 18.96657 84.26030 51.99619 ! 18.98000 18.98898 -89.82916 51.98227 ! 18.98500 18.98403 9.67426 51.78188 ! 18.99000 18.97247 175.28914 52.24429 ! 18.99500 19.00228 -72.78060 52.50056 ! 19.00000 19.00620 -62.02048 52.16356 ! 19.00500 18.99207 129.32021 52.33181 ! 19.01000 19.01584 -58.43765 52.50902 ! 19.01500 19.02591 -109.12658 52.09011 ! 19.02000 19.01316 68.36630 51.98821 ! 19.02500 19.02481 1.85432 52.16376 ! 19.03000 19.04276 -127.61109 51.84936 ! 19.03500 19.03319 18.09722 51.57558 ! 19.04000 19.02918 108.19251 51.89130 ! 19.04500 19.05501 -100.10682 51.91152 ! 19.05000 19.04856 14.36687 51.69717 ! 19.05500 19.04215 128.48948 52.05431 ! 19.06000 19.06684 -68.43357 52.20445 ! 19.06500 19.07100 -60.03082 51.88329 ! 19.07000 19.06114 88.64448 51.95482 ! 19.07500 19.07822 -32.16275 52.09603 ! 19.08000 19.08799 -79.87819 51.81592 ! 19.08500 19.07799 70.08734 51.79145 ! 19.09000 19.08916 8.39780 51.98766 ! 19.09500 19.10326 -82.63692 51.80206 ! 19.10000 19.09117 88.26984 51.81614 ! 19.10500 19.09899 60.09482 52.18706 ! 19.11000 19.11323 -32.28264 52.25659 ! 19.11500 19.10546 95.41408 52.41442 ! 19.12000 19.11296 70.39439 52.82894 ! 19.12500 19.13525 -102.48088 52.74872 ! 19.13000 19.12307 69.27365 52.66570 ! 19.13500 19.12975 52.50479 52.97015 ! 19.14000 19.15310 -131.00614 52.77389 ! 19.14500 19.14244 25.55232 52.51026 ! 19.15000 19.13663 133.73476 52.90848 ! 19.15500 19.16302 -80.24776 53.04220 ! 19.16000 19.16060 -6.04180 52.82647 ! 19.16500 19.14232 226.82431 53.37843 ! 19.17000 19.16809 19.13840 53.99333 ! 19.17500 19.17776 -27.63900 53.97208 ! 19.18000 19.15724 227.55324 54.47187 ! 19.18500 19.18695 -19.49201 54.99202 ! 19.19000 19.20050 -105.02029 54.68074 ! 19.19500 19.17949 155.06074 54.80584 ! 19.20000 19.20074 -7.38711 55.17503 ! 19.20500 19.22207 -170.66615 54.72989 ! 19.21000 19.19964 103.62875 54.56230 ! 19.21500 19.20851 64.85199 54.98350 ! 19.22000 19.23259 -125.94181 54.83078 ! 19.22500 19.21437 106.28092 54.78162 ! 19.23000 19.21892 110.80239 55.32433 ! 19.23500 19.24667 -116.65087 55.30971 ! 19.24000 19.23157 84.28298 55.22879 ! 19.24500 19.23321 117.88246 55.73421 ! 19.25000 19.26661 -166.06058 55.61376 ! 19.25500 19.25138 36.17272 55.28904 ! 19.26000 19.24693 130.74080 55.70632 ! 19.26500 19.28135 -163.48831 55.62446 ! 19.27000 19.26808 19.17077 55.26366 ! 19.27500 19.25662 183.76395 55.77100 ! 19.28000 19.29297 -129.66056 55.90626 ! 19.28500 19.28764 -26.44271 55.51600 ! 19.29000 19.26786 221.43966 56.00349 ! 19.29500 19.29856 -35.55928 56.46819 ! 19.30000 19.31215 -121.49626 56.07555 ! 19.30500 19.28469 203.07669 56.27950 ! 19.31000 19.30973 2.70833 56.79397 ! 19.31500 19.33135 -163.49259 56.39201 ! 19.32000 19.30369 163.10646 56.39104 ! 19.32500 19.31791 70.90074 56.97606 ! 19.33000 19.34828 -182.80696 56.69629 ! 19.33500 19.32022 147.83032 56.60885 ! 19.34000 19.32992 100.78595 57.23039 ! 19.34500 19.35722 -122.24299 57.17675 ! 19.35000 19.34328 67.23763 57.03924 ! 19.35500 19.34208 129.19026 57.53031 ! 19.36000 19.36953 -95.34272 57.61493 ! 19.36500 19.36353 14.69288 57.41330 ! 19.37000 19.35722 127.78254 57.76949 ! 19.37500 19.38467 -96.67162 57.84727 ! 19.38000 19.37987 1.25019 57.60871 ! 19.38500 19.37186 131.35528 57.94023 ! 19.39000 19.40086 -108.60591 57.99710 ! 19.39500 19.39654 -15.42084 57.68703 ! 19.40000 19.38594 140.63018 58.00006 ! 19.40500 19.40936 -43.64472 58.24252 ! 19.41000 19.41559 -55.86327 57.99375 ! 19.41500 19.39482 201.83879 58.35869 ! 19.42000 19.42187 -18.74124 58.81643 ! 19.42500 19.42755 -25.52373 58.70577 ! 19.43000 19.41649 135.08945 58.97968 ! 19.43500 19.43706 -20.59776 59.26591 ! 19.44000 19.44522 -52.24905 59.08380 ! 19.44500 19.43686 81.36205 59.15658 ! 19.45000 19.45301 -30.10842 59.28471 ! 19.45500 19.46426 -92.63052 58.97787 ! 19.46000 19.45042 95.82502 58.98585 ! 19.46500 19.46890 -38.98189 59.12796 ! 19.47000 19.47865 -86.50063 58.81425 ! 19.47500 19.46318 118.21070 58.89353 ! 19.48000 19.48125 -12.49449 59.15782 ! 19.48500 19.49146 -64.56485 58.96517 ! 19.49000 19.47866 113.35690 59.08715 ! 19.49500 19.49415 8.54387 59.39190 ! 19.50000 19.50630 -63.00901 59.25574 ! 19.50500 19.49391 110.91734 59.37551 ! 19.51000 19.50776 22.39645 59.70880 ! 19.51500 19.51832 -33.17807 59.68184 ! 19.52000 19.50696 130.44764 59.92502 ! 19.52500 19.52123 37.67756 60.34533 ! 19.53000 19.53295 -29.50084 60.36577 ! 19.53500 19.52482 101.75222 60.54640 ! 19.54000 19.53429 57.08827 60.94350 ! 19.54500 19.55019 -51.85064 60.95659 ! 19.55000 19.54483 51.68935 60.95619 ! 19.55500 19.54791 70.91385 61.26270 ! 19.56000 19.56711 -71.10266 61.26223 ! 19.56500 19.56391 10.86578 61.11164 ! 19.57000 19.56412 58.79332 61.28578 ! 19.57500 19.57716 -21.56675 61.37885 ! 19.58000 19.58022 -2.20335 61.31942 ! 19.58500 19.58124 37.56310 61.40782 ! 19.59000 19.58553 44.65087 61.61336 ! 19.59500 19.59152 34.76027 61.81189 ! 19.60000 19.59752 24.79744 61.96078 ! 19.60500 19.60336 16.43993 62.06387 ! 19.61000 19.60577 42.34584 62.21084 ! 19.61500 19.61601 -10.06624 62.29154 ! 19.62000 19.61364 63.60405 62.42538 ! 19.62500 19.61938 56.15594 62.72478 ! 19.63000 19.63695 -69.45290 62.69154 ! 19.63500 19.63114 38.56783 62.61433 ! 19.64000 19.63762 23.77445 62.77018 ! 19.64500 19.65366 -86.57421 62.61318 ! 19.65000 19.64754 24.59327 62.45823 ! 19.65500 19.64723 77.72884 62.71404 ! 19.66000 19.67246 -124.58449 62.59690 ! 19.66500 19.66331 16.91581 62.32773 ! 19.67000 19.65747 125.32515 62.68333 ! 19.67500 19.68333 -83.32515 62.78833 ! 19.68000 19.68508 -50.81362 62.45298 ! 19.68500 19.66784 171.57694 62.75489 ! 19.69000 19.69571 -57.06109 63.04118 ! 19.69500 19.69963 -46.26199 62.78287 ! 19.70000 19.68178 182.22614 63.12278 ! 19.70500 19.70652 -15.19493 63.54036 ! 19.71000 19.71593 -59.31625 63.35408 ! 19.71500 19.69124 237.63669 63.79988 ! 19.72000 19.72139 -13.91600 64.35918 ! 19.72500 19.73477 -97.66416 64.08023 ! 19.73000 19.70983 201.71319 64.34036 ! 19.73500 19.73093 40.69298 64.94637 ! 19.74000 19.75334 -133.37008 64.71468 ! 19.74500 19.72858 164.21667 64.79180 ! 19.75000 19.74299 70.12849 65.37766 ! 19.75500 19.76976 -147.56445 65.18407 ! 19.76000 19.74531 146.88357 65.18237 ! 19.76500 19.75496 100.36738 65.80049 ! 19.77000 19.78489 -148.89881 65.67917 ! 19.77500 19.76313 118.73641 65.60376 ! 19.78000 19.76403 159.67715 66.29979 ! 19.78500 19.80162 -166.20189 66.28348 ! 19.79000 19.77869 113.10517 66.15074 ! 19.79500 19.77853 164.73445 66.84534 ! 19.80000 19.81259 -125.89480 66.94244 ! 19.80500 19.80239 26.06675 66.69287 ! 19.81000 19.78638 236.18892 67.34851 ! 19.81500 19.83126 -162.59920 67.53248 ! 19.82000 19.82102 -10.16982 67.10056 ! 19.82500 19.80299 220.14565 67.62550 ! 19.83000 19.84825 -182.49191 67.71963 ! 19.83500 19.83661 -16.11922 67.22310 ! 19.84000 19.82358 164.21904 67.59335 ! 19.84500 19.85987 -148.66232 67.63225 ! 19.85000 19.85591 -59.09671 67.11285 ! 19.85500 19.83772 172.80713 67.39712 ! 19.86000 19.87192 -119.22285 67.53108 ! 19.86500 19.87204 -70.42415 67.05697 ! 19.87000 19.85173 182.65733 67.33755 ! 19.87500 19.88511 -101.09737 67.54145 ! 19.88000 19.88886 -88.58733 67.06724 ! 19.88500 19.86796 170.38863 67.27174 ! 19.89000 19.89913 -91.33399 67.46938 ! 19.89500 19.91158 -165.82301 66.82649 ! 19.90000 19.88196 180.39236 66.86291 ! 19.90500 19.90952 -45.23894 67.20079 ! 19.91000 19.92923 -192.29051 66.60697 ! 19.91500 19.89752 174.80461 66.56325 ! 19.92000 19.91856 14.36228 67.03617 ! 19.92500 19.94547 -204.73694 66.56024 ! 19.93000 19.90972 202.79992 66.55539 ! 19.93500 19.92730 76.95733 67.25479 ! 19.94000 19.96168 -216.80036 66.90518 ! 19.94500 19.93189 131.07263 66.69086 ! 19.95000 19.93488 151.22482 67.39660 ! 19.95500 19.97382 -188.22419 67.30410 ! 19.96000 19.95192 80.76314 67.03545 ! 19.96500 19.94272 222.78876 67.79433 ! 19.97000 19.98855 -185.51616 67.88751 ! 19.97500 19.97429 7.05711 67.44136 ! 19.98000 19.95330 266.96066 68.12641 ! 19.98500 20.00327 -182.71099 68.33703 ! 19.99000 19.99876 -87.60722 67.66124 ! 19.99500 19.96810 269.04786 68.11484 *** test/jar_multi/dist_vs_t.001.save 2006-04-03 21:09:52.000000000 -0400 --- test/jar_multi/dist_vs_t.001.save 2007-02-13 18:15:06.000000000 -0500 *************** *** 1,1000 **** 15.00000 15.12396 -1239.55482 0.00000 ! 15.00500 14.75768 2470.68120 3.07782 ! 15.01000 15.13490 -1246.46570 6.13835 ! 15.01500 15.15041 -1350.03023 -0.35289 ! 15.02000 14.77085 2481.56734 2.47596 ! 15.02500 15.12423 -987.34072 6.21152 ! 15.03000 15.18296 -1520.41600 -0.05787 ! 15.03500 14.79016 2431.22397 2.21915 ! 15.04000 15.10949 -689.36203 6.57381 ! 15.04500 15.22195 -1753.56272 0.46650 ! 15.05000 14.81786 2298.16610 1.82800 ! 15.05500 15.09158 -361.73863 6.66907 ! 15.06000 15.25846 -1960.73738 0.86288 ! 15.06500 14.85072 2114.95186 1.24842 ! 15.07000 15.06587 40.70545 6.63756 ! 15.07500 15.29385 -2155.70819 1.35005 ! 15.08000 14.88381 1930.50728 0.78705 ! 15.08500 15.04306 412.24034 6.64392 ! 15.09000 15.31601 -2219.41265 2.12599 ! 15.09500 14.92575 1660.38516 0.72842 ! 15.10000 15.02807 704.89227 6.64162 ! 15.10500 15.33758 -2276.94631 2.71148 ! 15.11000 14.97830 1288.05254 0.23925 ! 15.11500 15.00608 1064.14714 6.11975 ! 15.12000 15.35021 -2246.82401 3.16305 ! 15.12500 15.03175 909.18892 -0.18103 ! 15.13000 14.98599 1402.69189 5.59867 ! 15.13500 15.35377 -2128.59868 3.78390 ! 15.14000 15.08176 566.11853 -0.12230 ! 15.14500 14.97391 1661.32747 5.44632 ! 15.15000 15.34261 -1868.32059 4.92883 ! 15.15500 15.14285 117.74764 0.55240 ! 15.16000 14.96654 1872.64820 5.52839 ! 15.16500 15.32568 -1553.78190 6.32556 ! 15.17000 15.21632 -447.42952 1.32253 ! 15.17500 14.97080 1970.52897 5.13028 ! 15.18000 15.30366 -1192.08802 7.07638 ! 15.18500 15.28287 -942.45211 1.74003 ! 15.19000 14.98704 1952.45222 4.26503 ! 15.19500 15.26318 -655.18864 7.50819 ! 15.20000 15.33924 -1336.69424 2.52848 ! 15.20500 15.01449 1826.98061 3.75420 ! 15.21000 15.22147 -109.91686 8.04685 ! 15.21500 15.38463 -1623.38319 3.71360 ! 15.22000 15.05436 1583.47594 3.61384 ! 15.22500 15.18610 371.49264 8.50126 ! 15.23000 15.41923 -1805.25033 4.91686 ! 15.23500 15.10935 1197.47242 3.39742 ! 15.24000 15.14704 884.96780 8.60352 ! 15.24500 15.44132 -1866.99562 6.14845 ! 15.25000 15.17448 717.46148 3.27461 ! 15.25500 15.11764 1303.50525 8.32703 ! 15.26000 15.44189 -1724.29018 7.27507 ! 15.26500 15.24813 159.75986 3.36374 ! 15.27000 15.09791 1628.01167 7.83317 ! 15.27500 15.42378 -1405.95865 8.38830 ! 15.28000 15.31846 -363.06054 3.96576 ! 15.28500 15.09796 1763.82616 7.46767 ! 15.29000 15.39762 -1013.79556 9.34275 ! 15.29500 15.38829 -877.83383 4.61367 ! 15.30000 15.11666 1723.38379 6.72755 ! 15.30500 15.35006 -423.13088 9.97818 ! 15.31000 15.45448 -1355.24925 5.53223 ! 15.31500 15.15401 1508.51445 5.91539 ! 15.32000 15.29521 232.03147 10.26676 ! 15.32500 15.50263 -1660.84924 6.69471 ! 15.33000 15.21057 1115.48771 5.33131 ! 15.33500 15.24883 803.93819 10.12987 ! 15.34000 15.51945 -1672.45159 7.95859 ! 15.34500 15.28561 552.89179 5.15969 ! 15.35000 15.21414 1263.46926 9.70059 ! 15.35500 15.51227 -1461.03897 9.20667 ! 15.36000 15.37070 -99.31758 5.30578 ! 15.36500 15.20225 1508.67567 8.82917 ! 15.37000 15.48208 -1037.89870 10.00612 ! 15.37500 15.45190 -711.36778 5.63295 ! 15.38000 15.21610 1514.47308 7.64071 ! 15.38500 15.43624 -472.96863 10.24447 ! 15.39000 15.51718 -1172.56518 6.13064 ! 15.39500 15.25271 1310.51908 6.47552 ! 15.40000 15.38373 149.69470 10.12606 ! 15.40500 15.56015 -1425.86524 6.93563 ! 15.41000 15.30782 938.00980 5.71599 ! 15.41500 15.33613 723.21532 9.86906 ! 15.42000 15.57632 -1431.89431 8.09736 ! 15.42500 15.38138 399.13654 5.51547 ! 15.43000 15.30276 1162.93593 9.42065 ! 15.43500 15.56587 -1194.88364 9.34078 ! 15.44000 15.46721 -248.18994 5.73309 ! 15.44500 15.29389 1376.65279 8.55425 ! 15.45000 15.52906 -719.44167 10.19728 ! 15.45500 15.54400 -809.05469 6.37604 ! 15.46000 15.31268 1337.67049 7.69758 ! 15.46500 15.47269 -69.76673 10.86734 ! 15.47000 15.60587 -1230.97416 7.61548 ! 15.47500 15.36635 983.27911 6.99625 ! 15.48000 15.41792 561.24292 10.85755 ! 15.48500 15.63318 -1338.06360 8.91550 ! 15.49000 15.44849 374.38227 6.50630 ! 15.49500 15.37625 1069.97588 10.11719 ! 15.50000 15.62946 -1165.10103 9.87938 ! 15.50500 15.53969 -311.82116 6.18707 ! 15.51000 15.36581 1294.85244 8.64465 ! 15.51500 15.58694 -645.28652 10.26857 ! 15.52000 15.62075 -902.72380 6.39854 ! 15.52500 15.39476 1165.63591 7.05582 ! 15.53000 15.52176 73.64739 10.15403 ! 15.53500 15.67289 -1231.31342 7.25986 ! 15.54000 15.46175 698.02771 5.92665 ! 15.54500 15.45649 788.64683 9.64334 ! 15.55000 15.68272 -1181.23083 8.66188 ! 15.55500 15.55331 14.99940 5.74630 ! 15.56000 15.42847 1167.94708 8.70366 ! 15.56500 15.65201 -771.79580 9.69404 ! 15.57000 15.63962 -616.87000 6.22238 ! 15.57500 15.44337 1164.88242 7.59241 ! 15.58000 15.59512 -133.68791 10.17039 ! 15.58500 15.70448 -1054.97985 7.19873 ! 15.59000 15.49741 816.67477 6.60296 ! 15.59500 15.52942 577.78220 10.08911 ! 15.60000 15.72954 -1139.95964 8.68366 ! 15.60500 15.58345 189.43208 6.30734 ! 15.61000 15.49238 1032.74257 9.36278 ! 15.61500 15.70462 -785.95575 9.97975 ! 15.62000 15.67840 -511.54616 6.73599 ! 15.62500 15.49657 1123.79085 8.26660 ! 15.63000 15.64982 -173.22650 10.64301 ! 15.63500 15.75113 -1013.84384 7.67534 ! 15.64000 15.54636 816.51716 7.18202 ! 15.64500 15.57683 593.73680 10.70766 ! 15.65000 15.77583 -1094.73929 9.45515 ! 15.65500 15.63855 142.95604 7.07569 ! 15.66000 15.53628 1073.91208 10.11786 ! 15.66500 15.74561 -698.89602 11.05540 ! 15.67000 15.73700 -580.19462 7.85768 ! 15.67500 15.54863 1093.12169 9.13999 ! 15.68000 15.67802 17.10277 11.91555 ! 15.68500 15.81316 -1106.03516 9.19322 ! 15.69000 15.61834 617.72496 7.97245 ! 15.69500 15.60490 775.76203 11.45617 ! 15.70000 15.82372 -1063.99790 10.73558 ! 15.70500 15.72277 -152.62717 7.69401 ! 15.71000 15.57765 1135.55789 10.15134 ! 15.71500 15.76787 -453.10208 11.85748 ! 15.72000 15.81812 -839.94525 8.62486 ! 15.72500 15.61196 966.47124 8.94118 ! 15.73000 15.69281 317.63258 12.15144 ! 15.73500 15.86512 -1109.95342 10.17063 ! 15.74000 15.70683 282.63653 8.10234 ! 15.74500 15.63372 947.01561 11.17647 ! 15.75000 15.84218 -783.54675 11.58514 ! 15.75500 15.81286 -491.20119 8.39827 ! 15.76000 15.63481 1061.60755 9.82429 ! 15.76500 15.76549 -4.13597 12.46797 ! 15.77000 15.88954 -1011.34909 9.92926 ! 15.77500 15.70727 572.31499 8.83167 ! 15.78000 15.68810 775.61661 12.20150 ! 15.78500 15.89193 -901.38802 11.88707 ! 15.79000 15.81857 -240.56943 9.03218 ! 15.79500 15.66980 1052.92584 11.06307 ! 15.80000 15.82630 -220.95277 13.14300 ! 15.80500 15.91252 -902.09388 10.33539 ! 15.81000 15.72224 735.45041 9.91878 ! 15.81500 15.74574 579.72080 13.20670 ! 15.82000 15.93351 -948.93298 12.28367 ! 15.82500 15.83266 -63.92811 9.75152 ! 15.83000 15.70431 1048.22733 12.21227 ! 15.83500 15.88475 -414.45159 13.79671 ! 15.84000 15.93573 -796.43779 10.76949 ! 15.84500 15.74067 866.99653 10.94588 ! 15.85000 15.79458 459.95797 14.26327 ! 15.85500 15.97378 -984.71313 12.95138 ! 15.86000 15.84606 115.38607 10.77806 ! 15.86500 15.74082 1026.96019 13.63393 ! 15.87000 15.92630 -465.00760 15.03881 ! 15.87500 15.95702 -676.65675 12.18465 ! 15.88000 15.77306 881.17692 12.69595 ! 15.88500 15.84200 353.91957 15.78369 ! 15.89000 16.00542 -948.72232 14.29668 ! 15.89500 15.87826 137.46248 12.26853 ! 15.90000 15.78830 915.92907 14.90201 ! 15.90500 15.96819 -517.55491 15.89795 ! 15.91000 15.99676 -709.67543 12.82987 ! 15.91500 15.81360 828.43213 13.12676 ! 15.92000 15.87999 326.46882 16.01402 ! 15.92500 16.04550 -982.03757 14.37510 ! 15.93000 15.91676 107.77968 12.18945 ! 15.93500 15.81685 960.53987 14.86025 ! 15.94000 16.00026 -489.31771 16.03830 ! 15.94500 16.03082 -695.98647 13.07504 ! 15.95000 15.84390 859.41503 13.48362 ! 15.95500 15.91066 358.67178 16.52883 ! 15.96000 16.07633 -939.98201 15.07556 ! 15.96500 15.95571 74.98159 12.91306 ! 15.97000 15.85497 927.12360 15.41832 ! 15.97500 16.02197 -378.14257 16.79077 ! 15.98000 16.06607 -692.02278 14.11536 ! 15.98500 15.89485 723.86991 14.19498 ! 15.99000 15.93332 454.56543 17.14106 ! 15.99500 16.10240 -860.30887 16.12671 ! 16.00000 16.00434 -34.69034 13.88921 ! 16.00500 15.88870 929.25359 16.12562 ! 16.01000 16.04346 -267.03305 17.78117 ! 16.01500 16.11150 -769.09808 15.19084 ! 16.02000 15.94469 599.42997 14.76667 ! 16.02500 15.95566 551.23277 17.64333 ! 16.03000 16.13049 -797.87064 17.02673 ! 16.03500 16.06582 -244.41599 14.42101 ! 16.04000 15.92616 901.63413 16.06406 ! 16.04500 16.05951 -114.77195 18.03122 ! 16.05000 16.15492 -828.88626 15.67207 ! 16.05500 15.99875 443.83425 14.70944 ! 16.06000 15.97340 682.41936 17.52507 ! 16.06500 16.15083 -675.51987 17.54232 ! 16.07000 16.11915 -386.32225 14.88772 ! 16.07500 15.97269 803.16285 15.92982 ! 16.08000 16.07075 72.52528 18.11904 ! 16.08500 16.19144 -833.42177 16.21680 ! 16.09000 16.06518 194.06358 14.61840 ! 16.09500 16.00142 730.83148 16.93064 ! 16.10000 16.16245 -487.08875 17.54000 ! 16.10500 16.18086 -590.92308 14.84497 ! 16.11000 16.02546 657.74725 15.01203 ! 16.11500 16.07280 327.90990 17.47617 ! 16.12000 16.21987 -774.97746 16.35850 ! 16.12500 16.13260 -58.91835 14.27376 ! 16.13000 16.03077 768.03829 16.04656 ! 16.13500 16.15842 -181.07227 17.51398 ! 16.14000 16.22995 -694.40783 15.32528 ! 16.14500 16.09491 386.21183 14.55479 ! 16.15000 16.07326 590.89759 16.99756 ! 16.15500 16.22391 -529.90272 17.15005 ! 16.16000 16.20520 -347.13460 14.95745 ! 16.16500 16.07456 693.66994 15.82379 ! 16.17000 16.14565 186.53671 18.02431 ! 16.17500 16.26512 -689.38269 16.76719 ! 16.18000 16.17333 50.97396 15.17117 ! 16.18500 16.09808 663.20149 16.95661 ! 16.19000 16.22513 -267.66844 17.94544 ! 16.19500 16.27534 -611.37228 15.74784 ! 16.20000 16.14717 401.47423 15.22310 ! 16.20500 16.14539 452.42156 17.35784 ! 16.21000 16.27831 -517.80266 17.19438 ! 16.21500 16.25200 -280.06587 15.19971 ! 16.22000 16.13446 646.66993 16.11622 ! 16.22500 16.20074 183.16585 18.19081 ! 16.23000 16.30748 -584.16500 17.18831 ! 16.23500 16.22651 63.90620 15.88767 ! 16.24000 16.15127 667.28109 17.71564 ! 16.24500 16.26729 -167.41384 18.96530 ! 16.25000 16.32428 -557.09071 17.15404 ! 16.25500 16.21365 309.67884 16.53551 ! 16.26000 16.19725 469.37831 18.48316 ! 16.26500 16.32514 -449.27638 18.53341 ! 16.27000 16.32294 -394.90809 16.42295 ! 16.27500 16.20855 495.05074 16.67331 ! 16.28000 16.25220 206.86885 18.42810 ! 16.28500 16.36323 -581.23566 17.49219 ! 16.29000 16.30596 -118.39258 15.74312 ! 16.29500 16.22359 529.12175 16.76994 ! 16.30000 16.30910 -67.36404 17.92433 ! 16.30500 16.38044 -557.50213 16.36217 ! 16.31000 16.29197 133.06339 15.30107 ! 16.31500 16.25246 460.95236 16.78611 ! 16.32000 16.35337 -245.58482 17.32453 ! 16.32500 16.38116 -412.78331 15.67861 ! 16.33000 16.28421 336.08384 15.48686 ! 16.33500 16.28453 369.98160 17.25202 ! 16.34000 16.39081 -371.95358 17.24709 ! 16.34500 16.37616 -227.80296 15.74770 ! 16.35000 16.28642 464.15298 16.33858 ! 16.35500 16.32895 189.92860 17.97378 ! 16.36000 16.42530 -475.38041 17.26015 ! 16.36500 16.37746 -90.58115 15.84525 ! 16.37000 16.30182 494.99782 16.85629 ! 16.37500 16.37839 -24.61316 18.03225 ! 16.38000 16.44496 -470.32859 16.79490 ! 16.38500 16.36563 140.04935 15.96920 ! 16.39000 16.32962 435.95429 17.40921 ! 16.39500 16.42349 -205.40200 17.98559 ! 16.40000 16.44833 -347.97273 16.60215 ! 16.40500 16.36654 276.56294 16.42363 ! 16.41000 16.36870 296.51574 17.85632 ! 16.41500 16.45662 -298.43387 17.85153 ! 16.42000 16.45124 -223.66931 16.54627 ! 16.42500 16.37586 351.31957 16.86540 ! 16.43000 16.40107 206.57331 18.26013 ! 16.43500 16.48271 -340.17341 17.92613 ! 16.44000 16.45185 -84.36017 16.86480 ! 16.44500 16.38693 412.87450 17.68608 ! 16.45000 16.43891 78.73154 18.91510 ! 16.45500 16.50462 -351.82487 18.23236 ! 16.46000 16.45685 22.33110 17.40863 ! 16.46500 16.41225 372.97745 18.39690 ! 16.47000 16.47751 -53.00726 19.19683 ! 16.47500 16.52096 -323.99781 18.25431 ! 16.48000 16.46409 111.97985 17.72427 ! 16.48500 16.43472 353.48121 18.88792 ! 16.49000 16.50404 -98.53753 19.52528 ! 16.49500 16.53201 -259.44156 18.63033 ! 16.50000 16.47156 199.11322 18.47951 ! 16.50500 16.46296 293.85670 19.71194 ! 16.51000 16.53415 -168.59738 20.02508 ! 16.51500 16.54974 -242.15822 18.99819 ! 16.52000 16.48926 213.94909 18.92767 ! 16.52500 16.48917 249.04270 20.08515 ! 16.53000 16.55710 -188.07314 20.23758 ! 16.53500 16.55936 -168.78554 19.34543 ! 16.54000 16.50009 276.19021 19.61394 ! 16.54500 16.51359 217.01224 20.84695 ! 16.55000 16.58302 -227.84248 20.81987 ! 16.55500 16.56980 -101.99624 19.99527 ! 16.56000 16.51733 293.55014 20.47416 ! 16.56500 16.54233 155.76503 21.59745 ! 16.57000 16.60597 -246.74947 21.36999 ! 16.57500 16.58829 -91.04196 20.52551 ! 16.58000 16.54025 271.88203 20.97761 ! 16.58500 16.56983 103.64316 21.91642 ! 16.59000 16.62000 -204.61583 21.66399 ! 16.59500 16.60322 -56.00528 21.01244 ! 16.60000 16.56563 233.74303 21.45678 ! 16.60500 16.59274 83.26336 22.24930 ! 16.61000 16.63920 -197.98230 21.96250 ! 16.61500 16.61803 -20.51434 21.41626 ! 16.62000 16.58403 243.13700 21.97281 ! 16.62500 16.61466 69.77307 22.75509 ! 16.63000 16.66021 -203.63661 22.42043 ! 16.63500 16.63708 -14.01980 21.87629 ! 16.64000 16.60247 252.18097 22.47169 ! 16.64500 16.63794 47.40532 23.22066 ! 16.65000 16.67935 -196.61610 22.84763 ! 16.65500 16.65301 13.28175 22.38930 ! 16.66000 16.62138 258.01390 23.06753 ! 16.66500 16.65642 57.19789 23.85556 ! 16.67000 16.70024 -201.37217 23.49513 ! 16.67500 16.66959 35.99937 23.08170 ! 16.68000 16.63882 273.44226 23.85530 ! 16.68500 16.67912 39.00969 24.63643 ! 16.69000 16.72143 -208.09968 24.21370 ! 16.69500 16.69158 22.62354 23.75001 ! 16.70000 16.66013 263.15703 24.46447 ! 16.70500 16.69918 38.36001 25.21826 ! 16.71000 16.74068 -201.85358 24.80952 ! 16.71500 16.71270 15.08572 24.34261 ! 16.72000 16.68326 241.01650 24.98286 ! 16.72500 16.72261 15.65130 25.62453 ! 16.73000 16.76522 -230.31809 25.08786 ! 16.73500 16.73656 -10.16570 24.48665 ! 16.74000 16.70524 226.63974 25.02784 ! 16.74500 16.74438 4.01265 25.60447 ! 16.75000 16.78549 -230.66742 25.03783 ! 16.75500 16.75583 -5.36933 24.44774 ! 16.76000 16.72365 235.56143 25.02322 ! 16.76500 16.76008 31.82700 25.69169 ! 16.77000 16.80263 -210.77392 25.24432 ! 16.77500 16.77691 -12.30190 24.68664 ! 16.78000 16.74412 231.07846 25.23358 ! 16.78500 16.78075 27.29998 25.87952 ! 16.79000 16.82034 -194.75720 25.46088 ! 16.79500 16.79716 -13.86464 24.93933 ! 16.80000 16.76411 229.66483 25.47883 ! 16.80500 16.79107 88.98149 26.27544 ! 16.81000 16.83992 -190.86072 26.02074 ! 16.81500 16.81985 -30.90339 25.46633 ! 16.82000 16.77991 254.96547 26.02649 ! 16.82500 16.80854 104.51973 26.92520 ! 16.83000 16.85963 -187.87342 26.71682 ! 16.83500 16.84453 -60.31258 26.09635 ! 16.84000 16.80459 223.80551 26.50508 ! 16.84500 16.82626 118.23239 27.36018 ! 16.85000 16.88081 -194.07740 27.17057 ! 16.85500 16.87401 -119.56328 26.38646 ! 16.86000 16.82601 213.47454 26.62124 ! 16.86500 16.84107 150.03279 27.53001 ! 16.87000 16.89544 -159.26462 27.50693 ! 16.87500 16.89206 -106.60545 26.84226 ! 16.88000 16.85216 173.72220 27.01005 ! 16.88500 16.86137 147.20691 27.81237 ! 16.89000 16.91331 -144.99908 27.81789 ! 16.89500 16.91862 -146.66373 27.08873 ! 16.90000 16.87271 169.21041 27.14510 ! 16.90500 16.87220 203.03354 28.07571 ! 16.91000 16.92584 -97.86753 28.33863 ! 16.91500 16.94610 -191.89810 27.61421 ! 16.92000 16.90053 119.96560 27.43438 ! 16.92500 16.88553 242.73137 28.34112 ! 16.93000 16.93567 -34.84392 28.86084 ! 16.93500 16.96543 -186.56423 28.30732 ! 16.94000 16.93070 56.92258 27.98322 ! 16.94500 16.90963 216.08789 28.66574 ! 16.95000 16.95068 -4.13893 29.19562 ! 16.95500 16.98988 -212.44768 28.65415 ! 16.96000 16.96224 -13.64594 28.08891 ! 16.96500 16.92922 217.17220 28.59773 ! 16.97000 16.96309 41.84538 29.24527 ! 16.97500 17.00447 -178.30529 28.90412 ! 16.98000 16.98484 -29.22968 28.38529 ! 16.98500 16.94809 222.55432 28.86860 ! 16.99000 16.96526 148.96274 29.79739 ! 16.99500 17.01456 -117.56225 29.87589 ! 17.00000 17.01869 -112.16465 29.30158 ! 17.00500 16.97423 184.33546 29.48200 ! 17.01000 16.97506 208.91952 30.46514 ! 17.01500 17.03262 -105.16766 30.72452 ! 17.02000 17.05252 -193.82543 29.97704 ! 17.02500 17.00661 109.44906 29.76610 ! 17.03000 16.99081 232.77932 30.62167 ! 17.03500 17.04282 -46.35645 31.08772 ! 17.04000 17.07511 -207.87876 30.45214 ! 17.04500 17.03281 72.02575 30.11250 ! 17.05000 16.99978 296.28675 31.03328 ! 17.05500 17.04472 60.57622 31.92544 ! 17.06000 17.09257 -191.50580 31.59812 ! 17.06500 17.06690 -11.16570 31.09144 ! 17.07000 17.02670 253.75786 31.69792 ! 17.07500 17.05278 129.98848 32.65729 ! 17.08000 17.11017 -176.21985 32.54171 ! 17.08500 17.11092 -151.09616 31.72342 ! 17.09000 17.06285 158.00213 31.74068 ! 17.09500 17.05913 208.39225 32.65667 ! 17.10000 17.12319 -134.51716 32.84136 ! 17.10500 17.14646 -240.03253 31.90498 ! 17.11000 17.09881 64.69052 31.46663 ! 17.11500 17.07684 220.19454 32.17884 ! 17.12000 17.12775 -44.61993 32.61778 ! 17.12500 17.17128 -266.12959 31.84090 ! 17.13000 17.13752 -43.14555 31.06771 ! 17.13500 17.09599 223.53970 31.51870 ! 17.14000 17.13068 53.30665 32.21082 ! 17.14500 17.18831 -247.30040 31.72583 ! 17.15000 17.17580 -147.04983 30.73996 ! 17.15500 17.12435 174.41723 30.80837 ! 17.16000 17.12938 173.90215 31.67917 ! 17.16500 17.18693 -124.35660 31.80304 ! 17.17000 17.20365 -190.46665 31.01598 ! 17.17500 17.15507 112.59935 30.82131 ! 17.18000 17.13586 248.94309 31.72517 ! 17.18500 17.18806 -17.21992 32.30447 ! 17.19000 17.22947 -221.81828 31.70688 ! 17.19500 17.20045 -30.59774 31.07584 ! 17.20000 17.15951 226.75196 31.56622 ! 17.20500 17.19203 72.48052 32.31430 ! 17.21000 17.25094 -228.43974 31.92441 ! 17.21500 17.24741 -180.49946 30.90206 ! 17.22000 17.19360 146.80355 30.81782 ! 17.22500 17.19195 183.44663 31.64344 ! 17.23000 17.25139 -118.49427 31.80583 ! 17.23500 17.27649 -229.46186 30.93594 ! 17.24000 17.22904 60.50763 30.51355 ! 17.24500 17.19992 248.38439 31.28578 ! 17.25000 17.24499 27.57172 31.97567 ! 17.25500 17.29839 -238.18659 31.44913 ! 17.26000 17.27773 -97.14346 30.61081 ! 17.26500 17.22694 208.18312 30.88841 ! 17.27000 17.24406 141.65392 31.76300 ! 17.27500 17.30134 -143.57463 31.75820 ! 17.28000 17.30799 -152.27650 31.01857 ! 17.28500 17.26114 129.55453 30.96176 ! 17.29000 17.24697 233.21289 31.86868 ! 17.29500 17.29546 -2.48211 32.44551 ! 17.30000 17.33025 -163.32682 32.03099 ! 17.30500 17.30070 23.20004 31.68067 ! 17.31000 17.27179 205.57396 32.25261 ! 17.31500 17.30110 74.64468 32.95315 ! 17.32000 17.34953 -158.26155 32.74411 ! 17.32500 17.34505 -107.24917 32.08033 ! 17.33000 17.30876 113.40738 32.09573 ! 17.33500 17.31320 116.19519 32.66974 ! 17.34000 17.35767 -93.99089 32.72525 ! 17.34500 17.37430 -155.60168 32.10127 ! 17.35000 17.34694 16.19605 31.75275 ! 17.35500 17.33099 127.03306 32.11082 ! 17.36000 17.35694 16.14362 32.46877 ! 17.36500 17.38640 -112.77199 32.22719 ! 17.37000 17.37647 -34.01010 31.86024 ! 17.37500 17.35381 111.22201 32.05327 ! 17.38000 17.35660 122.62637 32.63789 ! 17.38500 17.39118 -32.33231 32.86363 ! 17.39000 17.40734 -90.49552 32.55656 ! 17.39500 17.38916 30.40230 32.40632 ! 17.40000 17.37155 147.96480 32.85224 ! 17.40500 17.39685 42.30070 33.32790 ! 17.41000 17.43135 -110.61160 33.15713 ! 17.41500 17.42477 -50.49806 32.75435 ! 17.42000 17.40171 94.36035 32.86401 ! 17.42500 17.40673 94.10265 33.33517 ! 17.43000 17.43964 -49.56866 33.44650 ! 17.43500 17.45635 -109.53241 33.04875 ! 17.44000 17.43907 4.77438 32.78685 ! 17.44500 17.42586 97.81642 33.04333 ! 17.45000 17.44786 10.93647 33.31521 ! 17.45500 17.47455 -99.50987 33.09378 ! 17.46000 17.47686 -85.62519 32.63094 ! 17.46500 17.45811 34.94342 32.50424 ! 17.47000 17.45333 84.35611 32.80249 ! 17.47500 17.47753 -12.78362 32.98142 ! 17.48000 17.50085 -105.08672 32.68674 ! 17.48500 17.49007 -25.51074 32.36025 ! 17.49000 17.46855 107.67768 32.56566 ! 17.49500 17.47354 107.52871 33.10368 ! 17.50000 17.50768 -38.40243 33.27650 ! 17.50500 17.52186 -84.15537 32.97010 ! 17.51000 17.50218 38.92464 32.85702 ! 17.51500 17.49000 124.23656 33.26493 ! 17.52000 17.50979 50.64618 33.70213 ! 17.52500 17.54175 -82.93185 33.62142 ! 17.53000 17.54449 -71.57107 33.23516 ! 17.53500 17.52504 49.10861 33.17901 ! 17.54000 17.51859 105.34560 33.56514 ! 17.54500 17.54372 6.29965 33.84426 ! 17.55000 17.56974 -96.73882 33.61816 ! 17.55500 17.56203 -34.39493 33.29032 ! 17.56000 17.54676 64.58784 33.36581 ! 17.56500 17.54841 80.78652 33.72924 ! 17.57000 17.57565 -27.47022 33.86253 ! 17.57500 17.59346 -89.54977 33.56998 ! 17.58000 17.58201 -9.72776 33.32179 ! 17.58500 17.56167 112.69660 33.57921 ! 17.59000 17.57022 95.35216 34.09933 ! 17.59500 17.59819 -15.32226 34.29941 ! 17.60000 17.61271 -60.99949 34.10860 ! 17.60500 17.60232 12.84436 33.98822 ! 17.61000 17.58845 103.00853 34.27785 ! 17.61500 17.60058 68.79684 34.70736 ! 17.62000 17.62976 -46.44235 34.76325 ! 17.62500 17.64186 -80.08456 34.44693 ! 17.63000 17.63135 -6.37549 34.23078 ! 17.63500 17.61875 76.85325 34.40697 ! 17.64000 17.62951 49.53608 34.72295 ! 17.64500 17.65209 -33.38810 34.76332 ! 17.65000 17.66040 -48.85675 34.55771 ! 17.65500 17.64596 42.40366 34.54157 ! 17.66000 17.63846 100.82291 34.89964 ! 17.66500 17.65964 25.02593 35.21426 ! 17.67000 17.68209 -56.32892 35.13600 ! 17.67500 17.68569 -49.68605 34.87097 ! 17.68000 17.67724 12.82610 34.77882 ! 17.68500 17.66977 70.50782 34.98715 ! 17.69000 17.68475 24.25109 35.22405 ! 17.69500 17.70490 -45.63426 35.17059 ! 17.70000 17.70810 -37.25412 34.96337 ! 17.70500 17.69897 27.65793 34.93938 ! 17.71000 17.69805 54.72659 35.14534 ! 17.71500 17.71073 19.50665 35.33092 ! 17.72000 17.73036 -47.23157 35.26161 ! 17.72500 17.73802 -59.26135 34.99538 ! 17.73000 17.73030 -1.35065 34.84385 ! 17.73500 17.72747 34.09453 34.92571 ! 17.74000 17.74289 -13.04259 34.97834 ! 17.74500 17.76454 -88.12175 34.72543 ! 17.75000 17.76659 -74.65603 34.31848 ! 17.75500 17.75479 0.93005 34.13417 ! 17.76000 17.75428 25.62293 34.20055 ! 17.76500 17.77189 -30.80491 34.18760 ! 17.77000 17.79193 -97.82801 33.86601 ! 17.77500 17.78889 -61.82712 33.46688 ! 17.78000 17.77212 34.98836 33.39978 ! 17.78500 17.77523 43.27878 33.59545 ! 17.79000 17.79919 -40.63486 33.60206 ! 17.79500 17.82036 -111.83157 33.22089 ! 17.80000 17.81439 -63.33142 32.78298 ! 17.80500 17.79703 34.99126 32.71213 ! 17.81000 17.79780 53.45023 32.93324 ! 17.81500 17.82199 -30.53065 32.99054 ! 17.82000 17.84111 -92.05052 32.68408 ! 17.82500 17.83672 -51.00221 32.32645 ! 17.83000 17.81610 60.31484 32.34973 ! 17.83500 17.81444 89.02945 32.72309 ! 17.84000 17.83775 9.74101 32.97002 ! 17.84500 17.86085 -68.29856 32.82362 ! 17.85000 17.86136 -48.83742 32.53078 ! 17.85500 17.83965 65.83890 32.57329 ! 17.86000 17.83266 117.02244 33.03044 ! 17.86500 17.85631 37.08947 33.41572 ! 17.87000 17.88860 -79.22038 33.31039 ! 17.87500 17.89133 -69.38706 32.93888 ! 17.88000 17.86543 61.76305 32.91982 ! 17.88500 17.85570 123.94825 33.38409 ! 17.89000 17.88261 31.19185 33.77194 ! 17.89500 17.91570 -87.16536 33.63201 ! 17.90000 17.91718 -72.15060 33.23372 ! 17.90500 17.88859 68.77765 33.22529 ! 17.91000 17.87542 144.56141 33.75864 ! 17.91500 17.90171 55.41674 34.25858 ! 17.92000 17.93551 -64.53937 34.23577 ! 17.92500 17.94153 -68.59439 33.90294 ! 17.93000 17.91526 61.03491 33.88404 ! 17.93500 17.90069 141.69344 34.39086 ! 17.94000 17.92158 75.89875 34.93484 ! 17.94500 17.95854 -55.66715 34.98542 ! 17.95000 17.97044 -83.78897 34.63678 ! 17.95500 17.95143 14.60182 34.46381 ! 17.96000 17.92872 127.64008 34.81942 ! 17.96500 17.94212 93.13906 35.37137 ! 17.97000 17.98150 -46.70704 35.48745 ! 17.97500 18.00018 -101.96104 35.11578 ! 17.98000 17.98083 -3.34562 34.85251 ! 17.98500 17.95359 126.57732 35.16059 ! 17.99000 17.96369 105.76559 35.74145 ! 17.99500 17.99899 -15.99189 35.96588 ! 18.00000 18.02907 -116.29198 35.63517 ! 18.00500 18.02129 -65.00285 35.18193 ! 18.01000 17.99489 60.15248 35.16981 ! 18.01500 17.98839 105.62715 35.58426 ! 18.02000 18.01516 19.15188 35.89620 ! 18.02500 18.04545 -80.78298 35.74213 ! 18.03000 18.04708 -67.31048 35.37189 ! 18.03500 18.02427 42.17883 35.30906 ! 18.04000 18.00469 138.40972 35.76054 ! 18.04500 18.01617 112.73675 36.38840 ! 18.05000 18.04899 3.94522 36.68011 ! 18.05500 18.06863 -53.03907 36.55737 ! 18.06000 18.05961 1.49750 36.42852 ! 18.06500 18.03898 100.71346 36.68405 ! 18.07000 18.04688 89.24551 37.15894 ! 18.07500 18.08206 -27.19003 37.31408 ! 18.08000 18.10918 -112.06920 36.96593 ! 18.08500 18.10061 -59.78921 36.53629 ! 18.09000 18.07536 55.90989 36.52659 ! 18.09500 18.06886 99.58901 36.91534 ! 18.10000 18.09045 36.30546 37.25507 ! 18.10500 18.11586 -41.16291 37.24293 ! 18.11000 18.11498 -18.82589 37.09296 ! 18.11500 18.09759 65.64317 37.21000 ! 18.12000 18.08861 118.01293 37.66914 ! 18.12500 18.10350 80.60908 38.16570 ! 18.13000 18.13053 -1.99085 38.36224 ! 18.13500 18.14267 -28.60408 38.28575 ! 18.14000 18.13337 24.68003 38.27594 ! 18.14500 18.12022 91.92159 38.56745 ! 18.15000 18.12701 85.05347 39.00989 ! 18.15500 18.15022 17.63541 39.26661 ! 18.16000 18.16628 -23.12357 39.25289 ! 18.16500 18.16418 3.02678 39.20264 ! 18.17000 18.15473 55.88955 39.34994 ! 18.17500 18.15580 70.06892 39.66483 ! 18.18000 18.17415 21.27755 39.89320 ! 18.18500 18.19616 -40.52483 39.84508 ! 18.19000 18.20613 -58.39237 39.59779 ! 18.19500 18.20135 -22.91812 39.39451 ! 18.20000 18.19279 25.96337 39.40212 ! 18.20500 18.19386 39.97967 39.56698 ! 18.21000 18.21320 -11.45825 39.63828 ! 18.21500 18.23361 -66.44683 39.44352 ! 18.22000 18.23309 -46.59021 39.16093 ! 18.22500 18.22079 14.93163 39.08178 ! 18.23000 18.20946 72.71186 39.30089 ! 18.23500 18.21700 63.53373 39.64151 ! 18.24000 18.24169 -5.94725 39.78547 ! 18.24500 18.25870 -48.09019 39.65038 ! 18.25000 18.25301 -10.54808 39.50378 ! 18.25500 18.23890 56.18599 39.61788 ! 18.26000 18.23980 70.31102 39.93412 ! 18.26500 18.25849 22.59339 40.16638 ! 18.27000 18.27944 -32.66154 40.14121 ! 18.27500 18.28444 -32.55995 39.97816 ! 18.28000 18.27109 30.63397 39.97334 ! 18.28500 18.26348 73.80755 40.23445 ! 18.29000 18.27215 61.05082 40.57159 ! 18.29500 18.29290 7.15144 40.74210 ! 18.30000 18.30824 -28.01646 40.68993 ! 18.30500 18.30519 -0.63363 40.61831 ! 18.31000 18.29268 58.53195 40.76306 ! 18.31500 18.29314 73.66241 41.09354 ! 18.32000 18.31157 28.30835 41.34847 ! 18.32500 18.33118 -20.70610 41.36747 ! 18.33000 18.33454 -15.16874 41.27779 ! 18.33500 18.32458 34.69974 41.32661 ! 18.34000 18.31479 83.68104 41.62257 ! 18.34500 18.32049 81.13792 42.03461 ! 18.35000 18.34533 15.40409 42.27597 ! 18.35500 18.36649 -37.79061 42.22000 ! 18.36000 18.36605 -19.85003 42.07590 ! 18.36500 18.34761 56.85032 42.16840 ! 18.37000 18.33471 115.03496 42.59811 ! 18.37500 18.34282 104.60038 43.14720 ! 18.38000 18.37545 14.74427 43.44556 ! 18.38500 18.39831 -43.00591 43.37491 ! 18.39000 18.39183 -5.88248 43.25269 ! 18.39500 18.37346 69.14859 43.41085 ! 18.40000 18.36770 103.35408 43.84211 ! 18.40500 18.38976 48.62465 44.22206 ! 18.41000 18.42200 -38.15684 44.24823 ! 18.41500 18.43540 -64.67538 43.99115 ! 18.42000 18.42374 -11.83406 43.79987 ! 18.42500 18.40068 76.60001 43.96179 ! 18.43000 18.39515 109.42415 44.42685 ! 18.43500 18.41987 47.36526 44.81882 ! 18.44000 18.45489 -46.46536 44.82107 ! 18.44500 18.47006 -77.92961 44.51008 ! 18.45000 18.45478 -14.81539 44.27822 ! 18.45500 18.43112 73.79990 44.42568 ! 18.46000 18.42789 98.89658 44.85742 ! 18.46500 18.45294 37.03796 45.19726 ! 18.47000 18.48475 -45.15026 45.17698 ! 18.47500 18.49519 -61.57421 44.91017 ! 18.48000 18.47937 1.92314 44.76104 ! 18.48500 18.45480 91.52114 44.99465 ! 18.49000 18.44897 123.91819 45.53325 ! 18.49500 18.47228 68.38931 46.01402 ! 18.50000 18.50945 -28.35583 46.11410 ! 18.50500 18.53085 -77.28057 45.85001 ! 18.51000 18.52455 -43.35457 45.54842 ! 18.51500 18.50149 40.12775 45.54036 ! 18.52000 18.48646 99.28805 45.88890 ! 18.52500 18.50041 72.54707 46.31848 ! 18.53000 18.53440 -12.93940 46.46750 ! 18.53500 18.55970 -72.36156 46.25425 ! 18.54000 18.55122 -32.76039 45.99145 ! 18.54500 18.52718 51.85720 46.03919 ! 18.55000 18.51173 110.96940 46.44625 ! 18.55500 18.52393 89.79023 46.94815 ! 18.56000 18.56223 -6.43446 47.15654 ! 18.56500 18.59657 -90.60049 46.91396 ! 18.57000 18.59518 -72.01884 46.50741 ! 18.57500 18.56829 19.11266 46.37514 ! 18.58000 18.54317 104.61009 46.68445 ! 18.58500 18.54452 114.55952 47.23237 ! 18.59000 18.57743 35.45796 47.60742 ! 18.59500 18.61512 -56.52601 47.55475 ! 18.60000 18.62598 -72.74447 47.23157 ! 18.60500 18.60326 4.84485 47.06182 ! 18.61000 18.57564 95.51311 47.31272 ! 18.61500 18.57347 115.02848 47.83907 ! 18.62000 18.60756 34.34669 48.21251 ! 18.62500 18.65311 -77.30005 48.10512 ! 18.63000 18.67326 -118.52833 47.61555 ! 18.63500 18.65574 -56.63366 47.17765 ! 18.64000 18.61956 55.58728 47.17503 ! 18.64500 18.60152 117.82190 47.60856 ! 18.65000 18.61880 84.24398 48.11372 ! 18.65500 18.66057 -14.97548 48.28689 ! 18.66000 18.69022 -80.98142 48.04700 ! 18.66500 18.69047 -67.99643 47.67455 ! 18.67000 18.66570 11.45039 47.53319 ! 18.67500 18.64081 90.59149 47.78829 ! 18.68000 18.64827 83.77048 48.22420 ! 18.68500 18.68416 2.21897 48.43917 ! 18.69000 18.71645 -69.29819 48.27148 ! 18.69500 18.71816 -60.45028 47.94710 ! 18.70000 18.69015 25.62287 47.86004 ! 18.70500 18.65703 124.23940 48.23469 ! 18.71000 18.65323 146.47600 48.91148 ! 18.71500 18.68265 83.12913 49.48549 ! 18.72000 18.72572 -14.63692 49.65672 ! 18.72500 18.75356 -72.81635 49.43809 ! 18.73000 18.74707 -43.35597 49.14766 ! 18.73500 18.71804 42.90927 49.14654 ! 18.74000 18.69687 108.68615 49.52553 ! 18.74500 18.70565 98.78079 50.04420 ! 18.75000 18.74023 24.42605 50.35222 ! 18.75500 18.77588 -51.98640 50.28331 ! 18.76000 18.78333 -57.85544 50.00871 ! 18.76500 18.75892 15.02716 49.90164 ! 18.77000 18.72692 105.98291 50.20416 ! 18.77500 18.72063 133.20799 50.80214 ! 18.78000 18.75467 61.80115 51.28966 ! 18.78500 18.80380 -45.68012 51.32997 ! 18.79000 18.83755 -115.08178 50.92806 ! 18.79500 18.83180 -88.69372 50.41862 ! 18.80000 18.79684 7.57274 50.21582 ! 18.80500 18.76390 98.22941 50.48033 ! 18.81000 18.76249 113.06426 51.00856 ! 18.81500 18.79343 51.12094 51.41902 ! 18.82000 18.83736 -40.96775 51.44441 ! 18.82500 18.85483 -70.10426 51.16673 ! 18.83000 18.84228 -28.73461 50.91963 ! 18.83500 18.81710 41.71295 50.95207 ! 18.84000 18.80361 84.43517 51.26745 ! 18.84500 18.81846 61.31636 51.63182 ! 18.85000 18.85354 -8.15055 51.76474 ! 18.85500 18.89291 -86.81039 51.52734 ! 18.86000 18.90580 -104.42444 51.04925 ! 18.86500 18.88426 -43.73130 50.67886 ! 18.87000 18.84771 50.38388 50.69549 ! 18.87500 18.82738 107.15151 51.08933 ! 18.88000 18.84046 88.57169 51.57864 ! 18.88500 18.88038 10.30687 51.82583 ! 18.89000 18.92051 -67.72582 51.68229 ! 18.89500 18.93707 -92.98169 51.28052 ! 18.90000 18.92205 -48.50422 50.92680 ! 18.90500 18.89245 27.48533 50.87426 ! 18.91000 18.87459 77.18844 51.13594 ! 18.91500 18.88519 64.69502 51.49065 ! 18.92000 18.91661 7.32494 51.67070 ! 18.92500 18.94577 -44.66341 51.57735 ! 18.93000 18.95428 -51.95511 51.33581 ! 18.93500 18.93680 -3.84035 51.19632 ! 18.94000 18.90812 67.58436 51.35568 ! 18.94500 18.89459 106.37103 51.79057 ! 18.95000 18.91353 76.57962 52.24794 ! 18.95500 18.95733 -4.86342 52.42723 ! 18.96000 18.99773 -78.47596 52.21889 ! 18.96500 19.00576 -84.36464 51.81178 ! 18.97000 18.98322 -27.22573 51.53281 ! 18.97500 18.95107 49.05586 51.58738 ! 18.98000 18.93476 92.28874 51.94074 ! 18.98500 18.94978 71.50428 52.35023 ! 18.99000 18.98145 17.27686 52.57218 ! 18.99500 19.01061 -31.36651 52.53696 ! 19.00000 19.02317 -46.33645 52.34270 ! 19.00500 19.01759 -25.04799 52.16424 ! 19.01000 19.00300 13.86627 52.13628 ! 19.01500 18.99513 39.14958 52.26882 ! 19.02000 19.00778 23.96093 52.42660 ! 19.02500 19.03331 -16.21412 52.44597 ! 19.03000 19.05896 -56.17717 52.26499 ! 19.03500 19.07399 -75.24128 51.93644 ! 19.04000 19.06373 -45.56155 51.63443 ! 19.04500 19.03784 13.67835 51.55473 ! 19.05000 19.01599 64.62141 51.75048 ! 19.05500 19.01533 74.97171 52.09946 ! 19.06000 19.03665 43.90630 52.39665 ! 19.06500 19.07198 -13.05284 52.47379 ! 19.07000 19.10349 -62.29211 52.28543 ! 19.07500 19.11272 -69.77797 51.95525 ! 19.08000 19.09785 -32.85247 51.69867 ! 19.08500 19.07361 20.85173 51.66867 ! 19.09000 19.05836 57.59206 51.86478 ! 19.09500 19.06488 54.52588 52.14508 ! 19.10000 19.08970 18.53411 52.32773 ! 19.10500 19.11768 -22.69977 52.31731 ! 19.11000 19.12817 -32.34679 52.17970 ! 19.11500 19.11500 -0.00207 52.09882 ! 19.12000 19.08959 53.51903 52.23262 ! 19.12500 19.07754 83.05563 52.57405 ! 19.13000 19.08844 72.30648 52.96246 ! 19.13500 19.12167 23.05536 53.20086 ! 19.14000 19.16202 -37.87092 53.16382 ! 19.14500 19.18885 -74.97578 52.88171 ! 19.15000 19.18398 -57.77174 52.54984 ! 19.15500 19.15139 6.09911 52.42066 ! 19.16000 19.11553 74.70887 52.62268 ! 19.16500 19.09462 117.54047 53.10330 ! 19.17000 19.09782 119.82635 53.69672 ! 19.17500 19.12446 83.39276 54.20476 ! 19.18000 19.15701 37.69930 54.50749 ! 19.18500 19.18227 4.45050 54.61287 ! 19.19000 19.19095 -1.53739 54.62015 ! 19.19500 19.18661 13.50873 54.65008 ! 19.20000 19.17950 32.80159 54.76586 ! 19.20500 19.18184 36.82693 54.93993 ! 19.21000 19.19813 18.75644 55.07889 ! 19.21500 19.22085 -9.18282 55.10282 ! 19.22000 19.23648 -25.71067 55.01559 ! 19.22500 19.23752 -19.39956 54.90281 ! 19.23000 19.22504 7.64610 54.87343 ! 19.23500 19.20820 40.99920 54.99504 ! 19.24000 19.19823 63.49283 55.25627 ! 19.24500 19.20354 62.59963 55.57150 ! 19.25000 19.22817 32.74356 55.80986 ! 19.25500 19.26069 -8.47331 55.87054 ! 19.26000 19.28743 -40.59711 55.74786 ! 19.26500 19.29912 -50.15245 55.52099 ! 19.27000 19.28963 -28.66687 55.32394 ! 19.27500 19.26605 12.97826 55.28472 ! 19.28000 19.24468 50.85792 55.44431 ! 19.28500 19.24115 62.70339 55.72821 ! 19.29000 19.25782 45.69907 55.99922 ! 19.29500 19.28058 20.33692 56.16431 ! 19.30000 19.30372 -5.21322 56.20211 ! 19.30500 19.31502 -13.92191 56.15428 ! 19.31000 19.30943 0.78930 56.12145 ! 19.31500 19.29461 27.93957 56.19327 ! 19.32000 19.28332 49.87947 56.38781 ! 19.32500 19.28387 55.52081 56.65132 ! 19.33000 19.30016 39.98549 56.89008 ! 19.33500 19.32381 14.87942 57.02724 ! 19.34000 19.34876 -11.56230 57.03554 ! 19.34500 19.35873 -17.98257 56.96167 ! 19.35000 19.35588 -7.64652 56.89760 ! 19.35500 19.34413 14.01984 56.91353 ! 19.36000 19.32978 38.68061 57.04529 ! 19.36500 19.32387 52.23470 57.27257 ! 19.37000 19.33182 48.10234 57.52342 ! 19.37500 19.35219 28.51702 57.71497 ! 19.38000 19.37421 7.17961 57.80421 ! 19.38500 19.38993 -6.06957 57.80698 ! 19.39000 19.39820 -10.00512 57.76680 ! 19.39500 19.39680 -2.18261 57.73633 ! 19.40000 19.39077 11.07839 57.75857 ! 19.40500 19.38291 26.28555 57.85198 ! 19.41000 19.38167 33.42790 58.00126 ! 19.41500 19.38395 36.33273 58.17566 ! 19.42000 19.39161 32.92865 58.34881 ! 19.42500 19.39568 33.71901 58.51543 ! 19.43000 19.40036 33.78797 58.68420 ! 19.43500 19.40570 33.11349 58.85145 ! 19.44000 19.41047 33.07563 59.01693 ! 19.44500 19.41899 28.86869 59.17179 ! 19.45000 19.43323 18.44171 59.29006 ! 19.45500 19.45266 2.55061 59.34254 ! 19.46000 19.47021 -11.02952 59.32135 ! 19.46500 19.48609 -22.56840 59.23735 ! 19.47000 19.49553 -27.06632 59.11327 ! 19.47500 19.49596 -22.00497 58.99059 ! 19.48000 19.49057 -10.99280 58.90809 ! 19.48500 19.48076 4.36577 58.89153 ! 19.49000 19.47169 18.68087 58.94914 ! 19.49500 19.46757 27.69974 59.06509 ! 19.50000 19.46887 31.12938 59.21217 ! 19.50500 19.47439 30.30358 59.36575 ! 19.51000 19.48427 25.21449 59.50454 ! 19.51500 19.49205 22.26559 59.62324 ! 19.52000 19.49399 24.97318 59.74134 ! 19.52500 19.49294 30.46088 59.87993 ! 19.53000 19.49008 37.52906 60.04990 ! 19.53500 19.49078 41.12571 60.24654 ! 19.54000 19.49609 40.39585 60.45034 ! 19.54500 19.50611 35.39221 60.63981 ! 19.55000 19.51967 27.29541 60.79653 ! 19.55500 19.52984 22.39397 60.92075 ! 19.56000 19.53455 22.39797 61.03273 ! 19.56500 19.53562 25.56421 61.15264 ! 19.57000 19.53827 27.28494 61.28476 ! 19.57500 19.54185 28.17750 61.42342 ! 19.58000 19.54971 25.44507 61.55748 ! 19.58500 19.56578 15.95176 61.66097 ! 19.59000 19.58217 6.42294 61.71690 ! 19.59500 19.59272 1.85013 61.73759 ! 19.60000 19.59747 2.02528 61.74728 ! 19.60500 19.59909 4.67277 61.76402 ! 19.61000 19.59678 10.30905 61.80148 ! 19.61500 19.59517 15.26928 61.86542 ! 19.62000 19.58885 23.67328 61.96278 ! 19.62500 19.57996 33.78302 62.10642 ! 19.63000 19.57811 38.40149 62.28688 ! 19.63500 19.58507 36.45162 62.47401 ! 19.64000 19.60440 25.63304 62.62922 ! 19.64500 19.63233 8.99622 62.71580 ! 19.65000 19.66076 -7.53183 62.71946 ! 19.65500 19.67906 -16.60227 62.65912 ! 19.66000 19.68907 -19.76862 62.56820 ! 19.66500 19.68857 -15.79071 62.47930 ! 19.67000 19.67811 -5.34974 62.42645 ! 19.67500 19.66149 8.78182 62.43503 ! 19.68000 19.64967 19.41244 62.50551 ! 19.68500 19.64333 26.25386 62.61968 ! 19.69000 19.64628 27.10462 62.75307 ! 19.69500 19.65384 25.10490 62.88360 ! 19.70000 19.66282 22.30874 63.00213 ! 19.70500 19.67065 20.26420 63.10856 ! 19.71000 19.67459 20.53618 63.21057 ! 19.71500 19.66913 26.14520 63.32727 ! 19.72000 19.66257 32.16106 63.47303 ! 19.72500 19.65868 36.47554 63.64463 ! 19.73000 19.66138 37.05462 63.82845 ! 19.73500 19.66830 35.35065 64.00946 ! 19.74000 19.67784 32.32225 64.17865 ! 19.74500 19.68679 29.68591 64.33367 ! 19.75000 19.69262 28.68774 64.47960 ! 19.75500 19.69379 29.99358 64.62630 ! 19.76000 19.68947 33.85347 64.78592 ! 19.76500 19.68467 37.75648 64.96495 ! 19.77000 19.68351 39.78643 65.15880 ! 19.77500 19.68790 39.19520 65.35626 ! 19.78000 19.69702 36.51150 65.54552 ! 19.78500 19.71255 31.15508 65.71469 ! 19.79000 19.72682 26.53422 65.85891 ! 19.79500 19.73988 22.60052 65.98175 ! 19.80000 19.74505 21.97975 66.09320 ! 19.80500 19.74576 23.10498 66.20591 ! 19.81000 19.73656 27.90746 66.33345 ! 19.81500 19.72729 32.45229 66.48434 ! 19.82000 19.72018 35.93386 66.65531 ! 19.82500 19.72146 36.23750 66.83574 ! 19.83000 19.73748 31.45534 67.00497 ! 19.83500 19.76008 24.72432 67.14542 ! 19.84000 19.79237 15.24248 67.24534 ! 19.84500 19.82736 5.46819 67.29711 ! 19.85000 19.85820 -2.46087 67.30463 ! 19.85500 19.88032 -7.34149 67.28013 ! 19.86000 19.89230 -9.04287 67.23916 ! 19.86500 19.89227 -7.36193 67.19815 ! 19.87000 19.88351 -3.51298 67.17097 ! 19.87500 19.87347 0.38209 67.16314 ! 19.88000 19.86441 3.74274 67.17345 ! 19.88500 19.86059 5.61491 67.19684 ! 19.89000 19.86657 5.15565 67.22377 ! 19.89500 19.88425 2.25740 67.24230 ! 19.90000 19.90706 -1.41117 67.24442 ! 19.90500 19.93154 -5.04259 67.22828 ! 19.91000 19.95302 -7.74302 67.19632 ! 19.91500 19.96795 -9.00104 67.15446 ! 19.92000 19.97659 -9.05458 67.10932 ! 19.92500 19.98072 -8.35738 67.06579 ! 19.93000 19.97700 -6.58004 67.02845 ! 19.93500 19.96866 -4.37535 67.00106 ! 19.94000 19.95832 -2.19819 66.98463 ! 19.94500 19.94976 -0.52413 66.97782 ! 19.95000 19.94247 0.75301 66.97839 ! 19.95500 19.93462 1.83383 66.98486 ! 19.96000 19.92478 2.81787 66.99649 ! 19.96500 19.91055 3.81127 67.01306 ! 19.97000 19.89558 4.46501 67.03375 ! 19.97500 19.88152 4.67396 67.05660 ! 19.98000 19.86842 4.46339 67.07944 ! 19.98500 19.86171 3.69878 67.09985 ! 19.99000 19.86241 2.55180 67.11547 ! 19.99500 19.86871 1.26292 67.12501 --- 1,1000 ---- 15.00000 15.12396 -1239.55482 0.00000 ! 15.00500 14.75768 2473.15436 3.08400 ! 15.01000 15.13558 -1255.79413 6.12740 ! 15.01500 15.14907 -1340.65259 -0.36372 ! 15.02000 14.77035 2496.53854 2.52600 ! 15.02500 15.12877 -1037.71407 6.17306 ! 15.03000 15.17777 -1477.69019 -0.11545 ! 15.03500 14.78810 2468.99680 2.36281 ! 15.04000 15.12121 -812.13262 6.50497 ! 15.04500 15.21140 -1663.95246 0.31476 ! 15.05000 14.81200 2380.03964 2.10498 ! 15.05500 15.11374 -587.42133 6.58653 ! 15.06000 15.24212 -1821.18835 0.56500 ! 15.06500 14.83812 2268.84543 1.68414 ! 15.07000 15.10132 -313.17735 6.57331 ! 15.07500 15.27260 -1976.02063 0.85032 ! 15.08000 14.86053 2194.68406 1.39698 ! 15.08500 15.09461 -96.12762 6.64337 ! 15.09000 15.29175 -2017.47802 1.35936 ! 15.09500 14.88712 2078.79154 1.51264 ! 15.10000 15.09700 30.01656 6.78466 ! 15.10500 15.31485 -2098.45708 1.61356 ! 15.11000 14.91867 1913.27536 1.15060 ! 15.11500 15.09151 234.87979 6.52099 ! 15.12000 15.33661 -2166.13453 1.69285 ! 15.12500 14.94532 1796.77482 0.76946 ! 15.13000 15.08568 443.17099 6.36932 ! 15.13500 15.35656 -2215.57957 1.93830 ! 15.14000 14.96421 1757.91292 0.79413 ! 15.14500 15.08656 584.42479 6.64998 ! 15.15000 15.36600 -2160.00263 2.71103 ! 15.15500 14.99292 1620.82443 1.36309 ! 15.16000 15.08681 731.91260 7.24493 ! 15.16500 15.37826 -2132.60108 3.74321 ! 15.17000 15.03196 1380.38220 1.86266 ! 15.17500 15.08766 873.35938 7.49701 ! 15.18000 15.39840 -2183.95824 4.22052 ! 15.18500 15.06367 1213.30234 1.79388 ! 15.19000 15.08905 1009.49756 7.35088 ! 15.19500 15.40747 -2124.66135 4.56297 ! 15.20000 15.09096 1090.39762 1.97731 ! 15.20500 15.09471 1102.87765 7.46050 ! 15.21000 15.41307 -2030.66806 5.14102 ! 15.21500 15.11763 973.65754 2.49849 ! 15.22000 15.10332 1166.75553 7.84953 ! 15.22500 15.42380 -1988.00252 5.79641 ! 15.23000 15.14534 846.61348 2.94294 ! 15.23500 15.11371 1212.92741 8.09179 ! 15.24000 15.42993 -1899.26621 6.37594 ! 15.24500 15.17944 655.60116 3.26678 ! 15.25000 15.11779 1322.12110 8.21109 ! 15.25500 15.44042 -1854.18555 6.88092 ! 15.26000 15.20887 511.25571 3.52360 ! 15.26500 15.12761 1373.88092 8.23644 ! 15.27000 15.44696 -1769.62227 7.24709 ! 15.27500 15.23039 446.10060 3.93828 ! 15.28000 15.13913 1408.68895 8.57526 ! 15.28500 15.45733 -1723.25362 7.78885 ! 15.29000 15.25534 346.57282 4.34714 ! 15.29500 15.15350 1414.99568 8.75106 ! 15.30000 15.46777 -1677.70784 8.09428 ! 15.30500 15.27582 291.78542 4.62948 ! 15.31000 15.17035 1396.51936 8.85024 ! 15.31500 15.47327 -1582.71438 8.38475 ! 15.32000 15.30089 191.06171 4.90562 ! 15.32500 15.18530 1397.03547 8.87586 ! 15.33000 15.47673 -1467.32965 8.70013 ! 15.33500 15.32931 56.86517 5.17397 ! 15.34000 15.19452 1454.75568 8.95302 ! 15.34500 15.48577 -1407.65645 9.07077 ! 15.35000 15.35376 -37.63992 5.45753 ! 15.35500 15.20722 1477.81196 9.05796 ! 15.36000 15.49423 -1342.31372 9.39670 ! 15.36500 15.38255 -175.48566 5.60220 ! 15.37000 15.22156 1484.38615 8.87446 ! 15.37500 15.49874 -1237.35850 9.49202 ! 15.38000 15.41241 -324.11937 5.58833 ! 15.38500 15.23789 1471.14703 8.45590 ! 15.39000 15.50079 -1107.85179 9.36414 ! 15.39500 15.43777 -427.69861 5.52526 ! 15.40000 15.25324 1467.62750 8.12508 ! 15.40500 15.50577 -1007.70280 9.27489 ! 15.41000 15.45586 -458.61097 5.60911 ! 15.41500 15.27035 1446.49599 8.07882 ! 15.42000 15.51078 -907.76257 9.42566 ! 15.42500 15.47430 -493.01528 5.92371 ! 15.43000 15.28792 1420.78224 8.24313 ! 15.43500 15.51805 -830.47883 9.71889 ! 15.44000 15.49695 -569.54536 6.21883 ! 15.44500 15.30549 1395.13083 8.28279 ! 15.45000 15.52555 -755.45525 9.88198 ! 15.45500 15.51620 -611.99793 6.46335 ! 15.46000 15.32098 1390.18641 8.40882 ! 15.46500 15.52972 -647.23159 10.26621 ! 15.47000 15.54051 -705.10352 6.88537 ! 15.47500 15.33830 1367.04888 8.54023 ! 15.48000 15.53759 -575.91869 10.51806 ! 15.48500 15.56305 -780.47284 7.12708 ! 15.49000 15.35825 1317.49342 8.46963 ! 15.49500 15.54181 -468.14799 10.59299 ! 15.50000 15.59401 -940.05473 7.07249 ! 15.50500 15.37418 1308.21500 7.99289 ! 15.51000 15.54731 -373.05367 10.33079 ! 15.51500 15.62013 -1051.27108 6.76998 ! 15.52000 15.38864 1313.58067 7.42575 ! 15.52500 15.55243 -274.29716 10.02396 ! 15.53000 15.64082 -1108.22366 6.56766 ! 15.53500 15.40582 1291.79757 7.02659 ! 15.54000 15.55630 -163.01736 9.84854 ! 15.54500 15.65489 -1098.85763 6.69386 ! 15.55000 15.42673 1232.73130 7.02854 ! 15.55500 15.56104 -60.38190 9.95941 ! 15.56000 15.67496 -1149.60542 6.93445 ! 15.56500 15.44975 1152.52699 6.94175 ! 15.57000 15.56086 91.43688 10.05166 ! 15.57500 15.69688 -1218.83459 7.23317 ! 15.58000 15.47328 1067.20160 6.85408 ! 15.58500 15.56382 211.81791 10.05163 ! 15.59000 15.71471 -1247.06821 7.46351 ! 15.59500 15.49047 1045.25876 6.95898 ! 15.60000 15.57318 268.18426 10.24259 ! 15.60500 15.73083 -1258.29431 7.76731 ! 15.61000 15.51224 977.64422 7.06569 ! 15.61500 15.57966 353.40810 10.39332 ! 15.62000 15.74869 -1286.87373 8.05966 ! 15.62500 15.53230 927.03246 7.16005 ! 15.63000 15.59059 394.05204 10.46276 ! 15.63500 15.76491 -1299.08895 8.20017 ! 15.64000 15.55078 892.23726 7.18304 ! 15.64500 15.59188 531.21598 10.74168 ! 15.65000 15.78144 -1314.44419 8.78361 ! 15.65500 15.57331 816.85191 7.53962 ! 15.66000 15.59845 615.45409 11.12039 ! 15.66500 15.79710 -1321.04061 9.35642 ! 15.67000 15.59704 729.63838 7.87792 ! 15.67500 15.60541 695.86030 11.44166 ! 15.68000 15.81094 -1309.36022 9.90791 ! 15.68500 15.63281 521.92451 7.93933 ! 15.69000 15.60733 826.71463 11.31092 ! 15.69500 15.82071 -1257.05525 10.23507 ! 15.70000 15.66606 339.41037 7.94096 ! 15.70500 15.61038 946.16836 11.15491 ! 15.71000 15.83266 -1226.58497 10.45386 ! 15.71500 15.68867 263.27074 8.04558 ! 15.72000 15.62051 994.90012 11.19101 ! 15.72500 15.83962 -1146.23424 10.81267 ! 15.73000 15.71755 124.50975 8.25836 ! 15.73500 15.63170 1033.04778 11.15225 ! 15.74000 15.84976 -1097.56516 10.99096 ! 15.74500 15.74336 16.42871 8.28812 ! 15.75000 15.64403 1059.69587 10.97843 ! 15.75500 15.85247 -974.74108 11.19082 ! 15.76000 15.76914 -91.37834 8.52552 ! 15.76500 15.65218 1128.18408 11.11753 ! 15.77000 15.86301 -930.09895 11.61275 ! 15.77500 15.79429 -192.89268 8.80527 ! 15.78000 15.66085 1191.50215 11.30179 ! 15.78500 15.87076 -857.56909 12.13662 ! 15.79000 15.81998 -299.75693 9.24331 ! 15.79500 15.67741 1175.87407 11.43360 ! 15.80000 15.87288 -728.75896 12.55139 ! 15.80500 15.84954 -445.44865 9.61587 ! 15.81000 15.68895 1210.47429 11.52843 ! 15.81500 15.87857 -635.72482 12.96531 ! 15.82000 15.87164 -516.41014 10.08497 ! 15.82500 15.70933 1156.74645 11.68581 ! 15.83000 15.87787 -478.65591 13.38104 ! 15.83500 15.90129 -662.89456 10.52716 ! 15.84000 15.72566 1143.38837 11.72840 ! 15.84500 15.87684 -318.36296 13.79096 ! 15.85000 15.92435 -743.52199 11.13625 ! 15.85500 15.74274 1122.55342 12.08383 ! 15.86000 15.87998 -199.76474 14.39080 ! 15.86500 15.94448 -794.76949 11.90446 ! 15.87000 15.75903 1109.73831 12.69188 ! 15.87500 15.88733 -123.33766 15.15789 ! 15.88000 15.96595 -859.52738 12.70072 ! 15.88500 15.77948 1055.21283 13.18994 ! 15.89000 15.89447 -44.71167 15.71619 ! 15.89500 15.98913 -941.34313 13.25105 ! 15.90000 15.80190 980.99221 13.35017 ! 15.90500 15.90101 39.90754 15.90242 ! 15.91000 16.01505 -1050.45077 13.37607 ! 15.91500 15.81966 953.39758 13.13343 ! 15.92000 15.90713 128.72753 15.83875 ! 15.92500 16.03408 -1090.80911 13.43354 ! 15.93000 15.83941 905.92896 12.97134 ! 15.93500 15.90800 269.95447 15.91105 ! 15.94000 16.05107 -1110.72136 13.80913 ! 15.94500 15.86041 845.89395 13.14706 ! 15.95000 15.91128 387.23492 16.22989 ! 15.95500 16.07102 -1160.23993 14.29737 ! 15.96000 15.88067 793.32677 13.38009 ! 15.96500 15.92044 445.64382 16.47752 ! 15.97000 16.08645 -1164.47657 14.68044 ! 15.97500 15.90170 733.00492 13.60176 ! 15.98000 15.92410 558.97604 16.83171 ! 15.98500 16.10152 -1165.23908 15.31605 ! 15.99000 15.92725 627.53329 13.97179 ! 15.99500 15.93418 608.15796 17.06101 ! 16.00000 16.11251 -1125.09575 15.76867 ! 16.00500 15.94880 561.97360 14.36087 ! 16.01000 15.94385 661.47725 17.41949 ! 16.01500 16.12822 -1132.20671 16.24267 ! 16.02000 15.97340 465.99736 14.57715 ! 16.02500 15.95436 706.38258 17.50809 ! 16.03000 16.14238 -1123.79407 16.46457 ! 16.03500 15.99890 361.02671 14.55765 ! 16.04000 15.96021 797.88488 17.45493 ! 16.04500 16.15902 -1140.15876 16.59924 ! 16.05000 16.01759 324.05471 14.55898 ! 16.05500 15.97084 841.61072 17.47315 ! 16.06000 16.16813 -1081.32594 16.87386 ! 16.06500 16.04366 213.39181 14.70402 ! 16.07000 15.97828 917.23317 17.53058 ! 16.07500 16.18308 -1080.75887 17.12177 ! 16.08000 16.07118 88.20213 14.64038 ! 16.08500 15.98824 967.61393 17.27992 ! 16.09000 16.19476 -1047.63570 17.07986 ! 16.09500 16.09363 13.65947 14.49492 ! 16.10000 16.00335 966.48065 16.94527 ! 16.10500 16.20340 -983.98235 16.90152 ! 16.11000 16.11533 -53.33255 14.30823 ! 16.11500 16.01754 974.60961 16.61143 ! 16.12000 16.20814 -881.43384 16.84436 ! 16.12500 16.13699 -119.92112 14.34098 ! 16.13000 16.03346 965.42929 16.45475 ! 16.13500 16.21288 -778.84655 16.92120 ! 16.14000 16.16155 -215.52342 14.43528 ! 16.14500 16.04917 958.25812 16.29212 ! 16.15000 16.21505 -650.45478 17.06162 ! 16.15500 16.18398 -289.79208 14.71101 ! 16.16000 16.05950 1005.04733 16.49915 ! 16.16500 16.22365 -586.45776 17.54562 ! 16.17000 16.20640 -363.97457 15.16954 ! 16.17500 16.07569 993.06280 16.74226 ! 16.18000 16.23418 -541.76443 17.87051 ! 16.18500 16.23244 -474.39812 15.33010 ! 16.19000 16.09606 939.42610 16.49267 ! 16.19500 16.23941 -444.13123 17.73091 ! 16.20000 16.25642 -564.15346 15.21019 ! 16.20500 16.11415 908.50050 16.07106 ! 16.21000 16.23863 -286.29154 17.62658 ! 16.21500 16.27561 -606.13631 15.39551 ! 16.22000 16.12700 930.02880 16.20525 ! 16.22500 16.24177 -167.72968 18.11099 ! 16.23000 16.29229 -622.89326 16.13444 ! 16.23500 16.14824 867.57906 16.74615 ! 16.24000 16.24608 -60.77261 18.76317 ! 16.24500 16.31593 -709.25552 16.83810 ! 16.25000 16.16917 808.25144 17.08559 ! 16.25500 16.26061 -56.09341 18.96598 ! 16.26000 16.33556 -755.55894 16.93685 ! 16.26500 16.19287 721.28276 16.85116 ! 16.27000 16.26826 17.36271 18.69777 ! 16.27500 16.35439 -793.90590 16.75642 ! 16.28000 16.21573 642.68127 16.37835 ! 16.28500 16.27236 126.35373 18.30094 ! 16.29000 16.37280 -828.02593 16.54676 ! 16.29500 16.23843 565.66268 15.89085 ! 16.30000 16.27952 204.81763 17.81705 ! 16.30500 16.38661 -816.05080 16.28897 ! 16.31000 16.26098 490.15690 15.47424 ! 16.31500 16.28775 272.54806 17.38100 ! 16.32000 16.39600 -759.96950 16.16244 ! 16.32500 16.28147 435.34112 15.35087 ! 16.33000 16.29457 354.32551 17.32504 ! 16.33500 16.40680 -717.95700 16.41596 ! 16.34000 16.30152 384.84494 15.58318 ! 16.34500 16.30246 425.40731 17.60881 ! 16.35000 16.42175 -717.51796 16.87854 ! 16.35500 16.32097 340.32124 15.93554 ! 16.36000 16.31864 413.56619 17.82026 ! 16.36500 16.43801 -730.13946 17.02883 ! 16.37000 16.34098 290.23539 15.92907 ! 16.37500 16.33335 416.48929 17.69588 ! 16.38000 16.44647 -664.70674 17.07534 ! 16.38500 16.35971 252.89794 16.04582 ! 16.39000 16.34857 414.27901 17.71376 ! 16.39500 16.45754 -625.39782 17.18596 ! 16.40000 16.37495 250.50939 16.24874 ! 16.40500 16.36596 390.44922 17.85114 ! 16.41000 16.47161 -616.10590 17.28699 ! 16.41500 16.39066 243.43828 16.35533 ! 16.42000 16.38025 397.49482 17.95766 ! 16.42500 16.48474 -597.38143 17.45794 ! 16.43000 16.40565 243.52835 16.57331 ! 16.43500 16.39335 416.53037 18.22346 ! 16.44000 16.49531 -553.14417 17.88192 ! 16.44500 16.42441 205.89748 17.01380 ! 16.45000 16.40662 433.83858 18.61314 ! 16.45500 16.50733 -523.34226 18.38939 ! 16.46000 16.44705 129.48847 17.40475 ! 16.46500 16.42190 430.95120 18.80585 ! 16.47000 16.52107 -510.72400 18.60642 ! 16.47500 16.46452 104.79723 17.59160 ! 16.48000 16.43790 421.04248 18.90620 ! 16.48500 16.52869 -436.92856 18.86649 ! 16.49000 16.48162 83.83468 17.98375 ! 16.49500 16.44893 460.72138 19.34514 ! 16.50000 16.54251 -425.12140 19.43414 ! 16.50500 16.50101 39.87578 18.47103 ! 16.51000 16.46270 472.96127 19.75312 ! 16.51500 16.55965 -446.50709 19.81925 ! 16.52000 16.52191 -19.14606 18.65512 ! 16.52500 16.47452 504.82946 19.86933 ! 16.53000 16.56841 -384.10048 20.17115 ! 16.53500 16.54074 -57.37157 19.06747 ! 16.54000 16.48602 539.82378 20.27360 ! 16.54500 16.57885 -338.53550 20.77682 ! 16.55000 16.56244 -124.43083 19.61941 ! 16.55500 16.49673 582.67014 20.76501 ! 16.56000 16.59427 -342.69603 21.36494 ! 16.56500 16.57872 -137.21950 20.16515 ! 16.57000 16.51513 548.65416 21.19374 ! 16.57500 16.60784 -328.44672 21.74426 ! 16.58000 16.60053 -205.29736 20.40990 ! 16.58500 16.52840 565.99559 21.31164 ! 16.59000 16.61274 -227.39984 22.15813 ! 16.59500 16.62523 -302.25760 20.83399 ! 16.60000 16.54517 548.30138 21.44910 ! 16.60500 16.62013 -151.32371 22.44154 ! 16.61000 16.64478 -347.82766 21.19366 ! 16.61500 16.56012 548.76595 21.69601 ! 16.62000 16.63002 -100.17060 22.81750 ! 16.62500 16.66111 -361.11769 21.66428 ! 16.63000 16.58034 496.62397 22.00304 ! 16.63500 16.63991 -49.08402 23.12189 ! 16.64000 16.67742 -374.21323 22.06365 ! 16.64500 16.59809 469.14986 22.30099 ! 16.65000 16.64944 5.58994 23.48784 ! 16.65500 16.69446 -394.61791 22.51527 ! 16.66000 16.61347 465.28421 22.69194 ! 16.66500 16.65808 69.21877 24.02819 ! 16.67000 16.71443 -444.28823 23.09052 ! 16.67500 16.62692 480.80522 23.18181 ! 16.68000 16.67010 98.99955 24.63133 ! 16.68500 16.73010 -451.04436 23.75121 ! 16.69000 16.64784 421.62198 23.67766 ! 16.69500 16.68198 130.20836 25.05723 ! 16.70000 16.74565 -456.45332 24.24162 ! 16.70500 16.66516 398.37478 24.09642 ! 16.71000 16.69385 161.47398 25.49605 ! 16.71500 16.76212 -471.16864 24.72181 ! 16.72000 16.68510 349.00558 24.41640 ! 16.72500 16.70687 181.28978 25.74214 ! 16.73000 16.78081 -508.09465 24.92513 ! 16.73500 16.70407 309.30719 24.42816 ! 16.74000 16.71946 205.35823 25.71482 ! 16.74500 16.79665 -516.47012 24.93704 ! 16.75000 16.72232 276.77804 24.33781 ! 16.75500 16.73047 245.29603 25.64300 ! 16.76000 16.80972 -497.16792 25.01332 ! 16.76500 16.73804 269.57804 24.44434 ! 16.77000 16.74315 268.47461 25.78948 ! 16.77500 16.82372 -487.16583 25.24275 ! 16.78000 16.75622 237.78169 24.61929 ! 16.78500 16.75795 270.45470 25.88988 ! 16.79000 16.83408 -440.80622 25.46400 ! 16.79500 16.77689 181.06120 24.81464 ! 16.80000 16.76779 322.07529 26.07248 ! 16.80500 16.84343 -384.27505 25.91698 ! 16.81000 16.80070 92.95109 25.18867 ! 16.81500 16.77618 388.22183 26.39160 ! 16.82000 16.85595 -359.54580 26.46329 ! 16.82500 16.81996 50.38555 25.69039 ! 16.83000 16.79053 394.65192 26.80298 ! 16.83500 16.86932 -343.23138 26.93154 ! 16.84000 16.84041 -4.10577 26.06319 ! 16.84500 16.80430 407.03565 27.07052 ! 16.85000 16.88517 -351.71530 27.20882 ! 16.85500 16.86073 -57.34676 26.18616 ! 16.86000 16.81515 448.45007 27.16392 ! 16.86500 16.89930 -342.97336 27.42761 ! 16.87000 16.87569 -56.91210 26.42790 ! 16.87500 16.82722 477.81769 27.48016 ! 16.88000 16.91531 -353.11192 27.79193 ! 16.88500 16.89475 -97.45207 26.66552 ! 16.89000 16.84396 460.41644 27.57293 ! 16.89500 16.92613 -311.30774 27.94570 ! 16.90000 16.90987 -98.68155 26.92073 ! 16.90500 16.85854 464.56012 27.83542 ! 16.91000 16.93587 -258.68278 28.35012 ! 16.91500 16.93387 -188.65579 27.23177 ! 16.92000 16.86974 502.63549 28.01672 ! 16.92500 16.94727 -222.66955 28.71663 ! 16.93000 16.95003 -200.28158 27.65926 ! 16.93500 16.88521 497.88245 28.40326 ! 16.94000 16.96074 -207.42320 29.12941 ! 16.94500 16.97118 -261.83678 27.95626 ! 16.95000 16.90144 485.63416 28.51575 ! 16.95500 16.97472 -197.18484 29.23687 ! 16.96000 16.98828 -282.77814 28.03697 ! 16.96500 16.91795 470.51992 28.50632 ! 16.97000 16.98627 -162.71713 29.27583 ! 16.97500 17.00156 -265.64480 28.20492 ! 16.98000 16.93267 473.29883 28.72406 ! 16.98500 16.99459 -95.88857 29.66758 ! 16.99000 17.01322 -232.18622 28.84740 ! 16.99500 16.95021 447.92530 29.38674 ! 17.00000 17.01078 -107.80356 30.23705 ! 17.00500 17.02521 -202.06721 29.46237 ! 17.01000 16.96919 408.14696 29.97757 ! 17.01500 17.02650 -114.99189 30.71046 ! 17.02000 17.04507 -250.65325 29.79635 ! 17.02500 16.98410 408.95220 30.19209 ! 17.03000 17.03958 -95.82841 30.97490 ! 17.03500 17.06386 -288.63356 30.01375 ! 17.04000 16.99867 413.31606 30.32545 ! 17.04500 17.04480 2.00790 31.36376 ! 17.05000 17.07825 -282.46091 30.66263 ! 17.05500 17.01551 394.89734 30.94372 ! 17.06000 17.05466 53.36473 32.06438 ! 17.06500 17.09570 -306.96263 31.43038 ! 17.07000 17.03561 343.92873 31.52280 ! 17.07500 17.06584 91.58795 32.61159 ! 17.08000 17.11510 -350.99331 31.96308 ! 17.08500 17.05961 253.87493 31.72028 ! 17.09000 17.07651 134.91257 32.69225 ! 17.09500 17.12858 -335.77496 32.19009 ! 17.10000 17.08621 137.90687 31.69542 ! 17.10500 17.08549 195.07186 32.52787 ! 17.11000 17.14477 -347.65892 32.14640 ! 17.11500 17.10659 84.05295 31.48739 ! 17.12000 17.09839 216.06780 32.23769 ! 17.12500 17.16020 -351.97717 31.89792 ! 17.13000 17.12294 70.59253 31.19445 ! 17.13500 17.11171 232.85160 31.95307 ! 17.14000 17.17592 -359.15915 31.63730 ! 17.14500 17.14104 39.60514 30.83841 ! 17.15000 17.12427 257.30750 31.58069 ! 17.15500 17.18874 -337.37445 31.38053 ! 17.16000 17.15563 43.72386 30.64640 ! 17.16500 17.13421 307.94967 31.52558 ! 17.17000 17.20121 -312.07285 31.51527 ! 17.17500 17.16926 57.42183 30.87865 ! 17.18000 17.14852 314.75404 31.80909 ! 17.18500 17.21506 -300.58729 31.84450 ! 17.19000 17.18799 20.05832 31.14318 ! 17.19500 17.16643 285.70395 31.90759 ! 17.20000 17.22682 -268.22981 31.95127 ! 17.20500 17.21194 -69.37991 31.10725 ! 17.21000 17.18186 281.36167 31.63720 ! 17.21500 17.24337 -283.67889 31.63141 ! 17.22000 17.22650 -64.97224 30.75978 ! 17.22500 17.19687 281.26139 31.30050 ! 17.23000 17.25405 -240.47487 31.40247 ! 17.23500 17.24225 -72.54156 30.61993 ! 17.24000 17.20762 323.79169 31.24805 ! 17.24500 17.26715 -221.53004 31.50371 ! 17.25000 17.25726 -72.58460 30.76842 ! 17.25500 17.22614 288.57647 31.30840 ! 17.26000 17.28029 -202.94048 31.52249 ! 17.26500 17.27394 -89.37252 30.79171 ! 17.27000 17.24453 254.71941 31.20508 ! 17.27500 17.28638 -113.82365 31.55732 ! 17.28000 17.28856 -85.59310 31.05877 ! 17.28500 17.25911 258.93411 31.49213 ! 17.29000 17.29789 -78.92608 31.94215 ! 17.29500 17.30368 -86.84663 31.52772 ! 17.30000 17.27192 280.82805 32.01267 ! 17.30500 17.31052 -55.20248 32.57673 ! 17.31000 17.32673 -167.32706 32.02041 ! 17.31500 17.28898 260.18045 32.25254 ! 17.32000 17.32529 -52.93228 32.77066 ! 17.32500 17.34332 -183.22304 32.18027 ! 17.33000 17.30949 205.13350 32.23505 ! 17.33500 17.34138 -63.84794 32.58826 ! 17.34000 17.35839 -183.91317 31.96886 ! 17.34500 17.32257 224.30961 32.06985 ! 17.35000 17.35592 -59.23430 32.48254 ! 17.35500 17.37693 -219.25891 31.78631 ! 17.36000 17.33526 247.35772 31.85655 ! 17.36500 17.36433 6.71126 32.49173 ! 17.37000 17.39051 -205.07009 31.99583 ! 17.37500 17.35378 212.16412 32.01357 ! 17.38000 17.37015 98.53732 32.79032 ! 17.38500 17.40907 -240.66145 32.43501 ! 17.39000 17.36942 205.82454 32.34792 ! 17.39500 17.38436 106.43243 33.12856 ! 17.40000 17.42152 -215.22703 32.85657 ! 17.40500 17.39330 117.00725 32.61102 ! 17.41000 17.39642 135.84718 33.24316 ! 17.41500 17.43310 -180.95199 33.13040 ! 17.42000 17.41651 34.89956 32.76527 ! 17.42500 17.40973 152.68691 33.23423 ! 17.43000 17.44720 -172.02423 33.18589 ! 17.43500 17.43429 7.12474 32.77364 ! 17.44000 17.42443 155.70259 33.18071 ! 17.44500 17.46292 -179.16566 33.12205 ! 17.45000 17.45374 -37.36644 32.58072 ! 17.45500 17.43520 198.00955 32.98233 ! 17.46000 17.48042 -204.24287 32.96674 ! 17.46500 17.47055 -55.52198 32.31733 ! 17.47000 17.44683 231.74571 32.75789 ! 17.47500 17.49255 -175.49528 32.89852 ! 17.48000 17.48926 -92.64421 32.22817 ! 17.48500 17.45694 280.60863 32.69808 ! 17.49000 17.50309 -130.89856 33.07236 ! 17.49500 17.50339 -83.85554 32.53547 ! 17.50000 17.47527 247.31699 32.94412 ! 17.50500 17.51219 -71.94398 33.38256 ! 17.51000 17.52086 -108.60253 32.93119 ! 17.51500 17.49393 210.73180 33.18651 ! 17.52000 17.52273 -27.27886 33.64515 ! 17.52500 17.54087 -158.71113 33.18017 ! 17.53000 17.51019 198.07058 33.27857 ! 17.53500 17.53792 -29.17279 33.70081 ! 17.54000 17.55500 -150.03340 33.25280 ! 17.54500 17.52768 173.16957 33.31064 ! 17.55000 17.55050 -5.00826 33.73104 ! 17.55500 17.56847 -134.72507 33.38171 ! 17.56000 17.55049 95.06767 33.28257 ! 17.56500 17.55714 78.61891 33.71678 ! 17.57000 17.58709 -170.94125 33.48598 ! 17.57500 17.56637 86.27357 33.27431 ! 17.58000 17.56886 111.43124 33.76857 ! 17.58500 17.59701 -120.07677 33.74695 ! 17.59000 17.58325 67.47165 33.61544 ! 17.59500 17.57859 164.08858 34.19434 ! 17.60000 17.61280 -127.96280 34.28466 ! 17.60500 17.60362 13.80443 33.99926 ! 17.61000 17.59121 187.90423 34.50353 ! 17.61500 17.62774 -127.39525 34.65481 ! 17.62000 17.62391 -39.09935 34.23857 ! 17.62500 17.60725 177.51018 34.58460 ! 17.63000 17.64481 -148.13391 34.65804 ! 17.63500 17.63999 -49.94215 34.16285 ! 17.64000 17.62107 189.30714 34.51126 ! 17.64500 17.65404 -90.42933 34.75845 ! 17.65000 17.65711 -71.11450 34.35459 ! 17.65500 17.63223 227.69814 34.74605 ! 17.66000 17.66722 -72.21856 35.13475 ! 17.66500 17.67857 -135.69152 34.61498 ! 17.67000 17.64469 253.05202 34.90838 ! 17.67500 17.68294 -79.36017 35.34261 ! 17.68000 17.70154 -215.42910 34.60563 ! 17.68500 17.65521 297.92386 34.81187 ! 17.69000 17.69560 -56.00500 35.41667 ! 17.69500 17.71727 -222.67456 34.71997 ! 17.70000 17.67161 283.91072 34.87306 ! 17.70500 17.70739 -23.85822 35.52319 ! 17.71000 17.73522 -252.20093 34.83304 ! 17.71500 17.68619 288.14408 34.92290 ! 17.72000 17.72194 -19.43539 35.59467 ! 17.72500 17.75482 -298.17444 34.80065 ! 17.73000 17.70472 252.84338 34.68732 ! 17.73500 17.73332 16.84429 35.36154 ! 17.74000 17.77436 -343.55541 34.54476 ! 17.74500 17.72682 181.82327 34.14043 ! 17.75000 17.73958 104.23260 34.85557 ! 17.75500 17.79109 -360.93593 34.21381 ! 17.76000 17.74844 115.59724 33.60047 ! 17.76500 17.74898 160.20168 34.28996 ! 17.77000 17.80716 -371.63866 33.76137 ! 17.77500 17.76410 108.95572 33.10466 ! 17.78000 17.75769 223.10075 33.93480 ! 17.78500 17.82385 -388.47686 33.52136 ! 17.79000 17.78413 58.69449 32.69691 ! 17.79500 17.77135 236.47087 33.43482 ! 17.80000 17.83392 -339.18737 33.17803 ! 17.80500 17.80609 -10.90714 32.30279 ! 17.81000 17.78203 279.69157 32.97476 ! 17.81500 17.84479 -297.89885 32.92924 ! 17.82000 17.82516 -51.58635 32.05552 ! 17.82500 17.79550 295.02343 32.66412 ! 17.83000 17.85023 -202.34665 32.89581 ! 17.83500 17.84535 -103.49146 32.13121 ! 17.84000 17.80744 325.60901 32.68651 ! 17.84500 17.86092 -159.15745 33.10264 ! 17.85000 17.86723 -172.32000 32.27394 ! 17.85500 17.81738 376.21398 32.78368 ! 17.86000 17.87092 -109.17748 33.45127 ! 17.86500 17.88732 -223.21894 32.62028 ! 17.87000 17.83724 327.64693 32.88135 ! 17.87500 17.87801 -30.09658 33.62522 ! 17.88000 17.90316 -231.60935 32.97096 ! 17.88500 17.85822 267.75705 33.06133 ! 17.89000 17.88882 11.79528 33.76021 ! 17.89500 17.91929 -242.89825 33.18245 ! 17.90000 17.87549 245.12309 33.18801 ! 17.90500 17.89543 95.72249 34.04013 ! 17.91000 17.93659 -265.89554 33.61470 ! 17.91500 17.89508 199.20962 33.44798 ! 17.92000 17.90222 177.78891 34.39048 ! 17.92500 17.95381 -288.09366 34.11471 ! 17.93000 17.91164 183.59416 33.85347 ! 17.93500 17.91538 196.16761 34.80287 ! 17.94000 17.96673 -267.25941 34.62514 ! 17.94500 17.93362 113.79012 34.24147 ! 17.95000 17.92644 235.61146 35.11497 ! 17.95500 17.98245 -274.53208 35.01767 ! 17.96000 17.95136 86.41671 34.54738 ! 17.96500 17.94221 227.89520 35.33316 ! 17.97000 17.99626 -262.63263 35.24632 ! 17.97500 17.96972 52.81559 34.72178 ! 17.98000 17.95359 264.10617 35.51408 ! 17.98500 18.00722 -222.15418 35.61896 ! 17.99000 17.99468 -46.82173 34.94652 ! 17.99500 17.96155 334.53643 35.66581 ! 18.00000 18.02498 -249.83253 35.87757 ! 18.00500 18.01500 -100.01541 35.00295 ! 18.01000 17.97790 320.98858 35.55538 ! 18.01500 18.03330 -183.02404 35.90029 ! 18.02000 18.03603 -160.29795 35.04199 ! 18.02500 17.99049 345.14632 35.50411 ! 18.03000 18.04009 -100.90303 36.11471 ! 18.03500 18.05681 -218.05229 35.31733 ! 18.04000 18.00099 390.08293 35.74740 ! 18.04500 18.04517 -1.72835 36.71829 ! 18.05000 18.07543 -254.25960 36.07832 ! 18.05500 18.01961 353.89638 36.32741 ! 18.06000 18.05513 48.66796 37.33382 ! 18.06500 18.09346 -284.58890 36.74402 ! 18.07000 18.04816 218.42516 36.57861 ! 18.07500 18.06642 85.82665 37.33924 ! 18.08000 18.11083 -308.26265 36.78315 ! 18.08500 18.06701 179.90136 36.46225 ! 18.09000 18.07749 125.06656 37.22467 ! 18.09500 18.12481 -298.08623 36.79212 ! 18.10000 18.08245 175.46799 36.48557 ! 18.10500 18.08352 214.76583 37.46116 ! 18.11000 18.13374 -237.43058 37.40449 ! 18.11500 18.10475 102.51547 37.06721 ! 18.12000 18.09343 265.74896 37.98787 ! 18.12500 18.14559 -205.93823 38.13740 ! 18.13000 18.12522 47.78212 37.74200 ! 18.13500 18.10569 293.12941 38.59428 ! 18.14000 18.15924 -192.35848 38.84621 ! 18.14500 18.14610 -10.95981 38.33792 ! 18.15000 18.12169 283.10374 39.01827 ! 18.15500 18.16968 -146.81355 39.35900 ! 18.16000 18.16392 -39.19278 38.89398 ! 18.16500 18.13798 270.22111 39.47156 ! 18.17000 18.18369 -136.93134 39.80478 ! 18.17500 18.18385 -88.46368 39.24129 ! 18.18000 18.15516 248.40310 39.64114 ! 18.18500 18.19699 -119.94088 39.96230 ! 18.19000 18.20621 -162.07617 39.25725 ! 18.19500 18.17335 216.51910 39.39336 ! 18.20000 18.20640 -63.98173 39.77470 ! 18.20500 18.22156 -165.57579 39.20081 ! 18.21000 18.19391 160.92682 39.18919 ! 18.21500 18.21635 -13.50016 39.55776 ! 18.22000 18.23383 -138.26791 39.17833 ! 18.22500 18.21344 115.64632 39.12178 ! 18.23000 18.22156 84.38883 39.62187 ! 18.23500 18.24896 -139.58847 39.48387 ! 18.24000 18.23302 69.79471 39.30939 ! 18.24500 18.23209 129.12883 39.80669 ! 18.25000 18.26163 -116.33114 39.83869 ! 18.25500 18.25319 18.07152 39.59304 ! 18.26000 18.24780 122.03958 39.94332 ! 18.26500 18.27361 -86.09738 40.03317 ! 18.27000 18.27038 -3.84987 39.80830 ! 18.27500 18.26137 136.31510 40.13947 ! 18.28000 18.28408 -40.80487 40.37824 ! 18.28500 18.29117 -61.73848 40.12188 ! 18.29000 18.27368 163.15129 40.37542 ! 18.29500 18.29641 -14.13949 40.74795 ! 18.30000 18.30813 -81.33164 40.50927 ! 18.30500 18.28799 170.12171 40.73124 ! 18.31000 18.30833 16.68540 41.19826 ! 18.31500 18.32807 -130.74480 40.91311 ! 18.32000 18.30527 147.34524 40.95461 ! 18.32500 18.31762 73.83546 41.50757 ! 18.33000 18.34188 -118.77972 41.39521 ! 18.33500 18.32375 112.53925 41.37960 ! 18.34000 18.32717 128.30077 41.98170 ! 18.34500 18.35628 -112.76399 42.02055 ! 18.35000 18.34674 32.63942 41.82023 ! 18.35500 18.33945 155.50482 42.29060 ! 18.36000 18.36914 -91.41035 42.45083 ! 18.36500 18.36244 25.63087 42.28638 ! 18.37000 18.35194 180.60806 42.80198 ! 18.37500 18.37894 -39.35655 43.15511 ! 18.38000 18.38701 -70.05186 42.88159 ! 18.38500 18.36248 225.19607 43.26945 ! 18.39000 18.38929 7.09282 43.85017 ! 18.39500 18.40926 -142.59648 43.51141 ! 18.40000 18.37952 204.80906 43.66694 ! 18.40500 18.40426 7.40487 44.19748 ! 18.41000 18.42664 -166.44826 43.79987 ! 18.41500 18.39587 191.25323 43.86188 ! 18.42000 18.41711 28.85539 44.41215 ! 18.42500 18.43945 -144.49943 44.12304 ! 18.43000 18.41293 170.65670 44.18844 ! 18.43500 18.43086 41.44239 44.71868 ! 18.44000 18.45624 -162.43643 44.41620 ! 18.44500 18.43105 139.50635 44.35887 ! 18.45000 18.44178 82.20685 44.91316 ! 18.45500 18.47236 -173.60637 44.68466 ! 18.46000 18.44934 106.59351 44.51713 ! 18.46500 18.45303 119.67503 45.08280 ! 18.47000 18.48547 -154.74468 44.99512 ! 18.47500 18.46668 83.20835 44.81628 ! 18.48000 18.46558 144.24961 45.38493 ! 18.48500 18.49644 -114.43223 45.45947 ! 18.49000 18.48337 66.26560 45.33905 ! 18.49500 18.47915 158.47065 45.90089 ! 18.50000 18.51392 -139.24002 45.94897 ! 18.50500 18.50470 3.01918 45.60842 ! 18.51000 18.49673 132.66050 45.94762 ! 18.51500 18.52602 -110.17451 46.00383 ! 18.52000 18.51972 2.81712 45.73544 ! 18.52500 18.51166 133.41876 46.07603 ! 18.53000 18.53860 -86.04397 46.19447 ! 18.53500 18.53648 -14.75416 45.94247 ! 18.54000 18.52023 197.74921 46.39996 ! 18.54500 18.55583 -108.30971 46.62356 ! 18.55000 18.55164 -16.37474 46.31185 ! 18.55500 18.53458 204.18987 46.78138 ! 18.56000 18.57382 -138.24176 46.94625 ! 18.56500 18.57314 -81.36776 46.39723 ! 18.57000 18.54503 249.74142 46.81816 ! 18.57500 18.58732 -123.16138 47.13461 ! 18.58000 18.58984 -98.37067 46.58078 ! 18.58500 18.55635 286.46904 47.05103 ! 18.59000 18.59886 -88.63596 47.54561 ! 18.59500 18.60901 -140.14914 46.97365 ! 18.60000 18.57167 283.26644 47.33144 ! 18.60500 18.60759 -25.86960 47.97494 ! 18.61000 18.63072 -207.17883 47.39231 ! 18.61500 18.59028 247.21718 47.49241 ! 18.62000 18.62140 -14.02787 48.07538 ! 18.62500 18.65106 -260.63955 47.38872 ! 18.63000 18.60885 211.48081 47.26582 ! 18.63500 18.63013 48.65851 47.91617 ! 18.64000 18.66527 -252.67748 47.40612 ! 18.64500 18.62658 184.24684 47.23504 ! 18.65000 18.63557 144.27075 48.05634 ! 18.65500 18.68085 -258.53049 47.77069 ! 18.66000 18.64391 160.91364 47.52665 ! 18.66500 18.65069 143.05756 48.28657 ! 18.67000 18.69584 -258.37906 47.99827 ! 18.67500 18.66358 114.21349 47.63786 ! 18.68000 18.66715 128.52026 48.24469 ! 18.68500 18.70905 -240.50106 47.96474 ! 18.69000 18.67925 107.45265 47.63212 ! 18.69500 18.67410 208.96270 48.42316 ! 18.70000 18.71997 -199.73058 48.44624 ! 18.70500 18.69429 107.13211 48.21474 ! 18.71000 18.68706 229.42909 49.05614 ! 18.71500 18.73054 -155.42451 49.24115 ! 18.72000 18.71691 30.92528 48.92991 ! 18.72500 18.70532 196.75493 49.49911 ! 18.73000 18.74335 -133.48621 49.65728 ! 18.73500 18.73795 -29.47883 49.24987 ! 18.74000 18.72008 199.15514 49.67406 ! 18.74500 18.75435 -93.45569 49.93830 ! 18.75000 18.75600 -60.02876 49.55459 ! 18.75500 18.73419 208.06249 49.92468 ! 18.76000 18.76143 -14.33186 50.40900 ! 18.76500 18.77179 -67.92995 50.20335 ! 18.77000 18.74962 203.82431 50.54309 ! 18.77500 18.77584 -8.41214 51.03162 ! 18.78000 18.79608 -160.82399 50.60853 ! 18.78500 18.76696 180.44524 50.65758 ! 18.79000 18.79199 -19.91717 51.05890 ! 18.79500 18.81302 -180.18575 50.55864 ! 18.80000 18.78503 149.66301 50.48234 ! 18.80500 18.79951 54.85454 50.99363 ! 18.81000 18.82728 -172.75877 50.69887 ! 18.81500 18.79868 163.19402 50.67496 ! 18.82000 18.81181 81.88998 51.28767 ! 18.82500 18.83552 -105.23246 51.22931 ! 18.83000 18.82338 66.15667 51.13162 ! 18.83500 18.82807 69.30549 51.47028 ! 18.84000 18.85096 -109.55499 51.36965 ! 18.84500 18.84420 7.98626 51.11573 ! 18.85000 18.84097 90.26033 51.36135 ! 18.85500 18.87163 -166.28325 51.17129 ! 18.86000 18.85901 9.85004 50.78021 ! 18.86500 18.85063 143.66111 51.16398 ! 18.87000 18.88205 -120.50590 51.22187 ! 18.87500 18.87522 -2.16434 50.91520 ! 18.88000 18.86202 179.84863 51.35941 ! 18.88500 18.89555 -105.50406 51.54527 ! 18.89000 18.89588 -58.81259 51.13448 ! 18.89500 18.88088 141.18977 51.34042 ! 18.90000 18.90747 -74.74043 51.50654 ! 18.90500 18.91551 -105.11808 51.05690 ! 18.91000 18.89656 134.37502 51.13004 ! 18.91500 18.91762 -26.20153 51.40047 ! 18.92000 18.92930 -92.99231 51.10249 ! 18.92500 18.90876 162.35190 51.27589 ! 18.93000 18.92862 13.76039 51.71617 ! 18.93500 18.94369 -86.86553 51.53341 ! 18.94000 18.92361 163.86879 51.72591 ! 18.94500 18.94258 24.22270 52.19614 ! 18.95000 18.96563 -156.26752 51.86603 ! 18.95500 18.94580 92.00780 51.70538 ! 18.96000 18.95390 60.95730 52.08779 ! 18.96500 18.97704 -120.43616 51.93910 ! 18.97000 18.96714 28.61721 51.70955 ! 18.97500 18.96657 84.31798 51.99189 ! 18.98000 18.98898 -89.83482 51.97810 ! 18.98500 18.98403 9.68229 51.77771 ! 18.99000 18.97247 175.30518 52.24018 ! 18.99500 19.00228 -72.81711 52.49640 ! 19.00000 19.00621 -62.06470 52.15920 ! 19.00500 18.99207 129.26113 52.32719 ! 19.01000 19.01586 -58.56850 52.50392 ! 19.01500 19.02593 -109.27398 52.08432 ! 19.02000 19.01318 68.23347 51.98171 ! 19.02500 19.02483 1.69867 52.15654 ! 19.03000 19.04278 -127.75224 51.84141 ! 19.03500 19.03320 18.00423 51.56704 ! 19.04000 19.02919 108.13551 51.88239 ! 19.04500 19.05501 -100.10725 51.90246 ! 19.05000 19.04856 14.43106 51.68827 ! 19.05500 19.04214 128.57724 52.04579 ! 19.06000 19.06683 -68.33165 52.19640 ! 19.06500 19.07099 -59.90413 51.87582 ! 19.07000 19.06113 88.72769 51.94787 ! 19.07500 19.07821 -32.12622 52.08938 ! 19.08000 19.08798 -79.84300 51.80945 ! 19.08500 19.07799 70.06882 51.78502 ! 19.09000 19.08917 8.32409 51.98100 ! 19.09500 19.10327 -82.71449 51.79503 ! 19.10000 19.09119 88.13747 51.80858 ! 19.10500 19.09901 59.92469 52.17874 ! 19.11000 19.11324 -32.44898 52.24743 ! 19.11500 19.10547 95.25460 52.40444 ! 19.12000 19.11298 70.24661 52.81819 ! 19.12500 19.13526 -102.58968 52.73734 ! 19.13000 19.12308 69.20845 52.65388 ! 19.13500 19.12976 52.44951 52.95803 ! 19.14000 19.15310 -131.01497 52.76162 ! 19.14500 19.14244 25.61370 52.49811 ! 19.15000 19.13662 133.82493 52.89671 ! 19.15500 19.16301 -80.10228 53.03102 ! 19.16000 19.16058 -5.83810 52.81616 ! 19.16500 19.14230 226.98378 53.36903 ! 19.17000 19.16807 19.30437 53.98475 ! 19.17500 19.17774 -27.42022 53.96446 ! 19.18000 19.15723 227.72077 54.46521 ! 19.18500 19.18693 -19.34518 54.98615 ! 19.19000 19.20048 -104.82795 54.67572 ! 19.19500 19.17948 155.18906 54.80162 ! 19.20000 19.20073 -7.34302 55.17123 ! 19.20500 19.22206 -170.57118 54.72645 ! 19.21000 19.19963 103.70867 54.55929 ! 19.21500 19.20852 64.82354 54.98062 ! 19.22000 19.23259 -125.92700 54.82786 ! 19.22500 19.21437 106.27677 54.77874 ! 19.23000 19.21893 110.68015 55.32113 ! 19.23500 19.24667 -116.70021 55.30608 ! 19.24000 19.23157 84.26364 55.22499 ! 19.24500 19.23322 117.82134 55.73020 ! 19.25000 19.26660 -166.02775 55.60969 ! 19.25500 19.25137 36.27183 55.28530 ! 19.26000 19.24692 130.82600 55.70304 ! 19.26500 19.28134 -163.35241 55.62173 ! 19.27000 19.26806 19.37599 55.26178 ! 19.27500 19.25661 183.91826 55.77002 ! 19.28000 19.29295 -129.52022 55.90601 ! 19.28500 19.28763 -26.25901 55.51657 ! 19.29000 19.26785 221.54162 56.00477 ! 19.29500 19.29855 -35.51313 56.46984 ! 19.30000 19.31215 -121.46799 56.07739 ! 19.30500 19.28470 202.99698 56.28121 ! 19.31000 19.30974 2.55985 56.79511 ! 19.31500 19.33137 -163.69225 56.39228 ! 19.32000 19.30372 162.81439 56.39008 ! 19.32500 19.31794 70.59386 56.97360 ! 19.33000 19.34832 -183.15022 56.69221 ! 19.33500 19.32026 147.42543 56.60290 ! 19.34000 19.32995 100.48270 57.22267 ! 19.34500 19.35725 -122.51189 57.16760 ! 19.35000 19.34330 66.96329 57.02872 ! 19.35500 19.34209 129.10670 57.51890 ! 19.36000 19.36954 -95.38010 57.60322 ! 19.36500 19.36354 14.59804 57.40126 ! 19.37000 19.35721 127.91149 57.75753 ! 19.37500 19.38464 -96.43716 57.83622 ! 19.38000 19.37986 1.38628 57.59859 ! 19.38500 19.37183 131.69434 57.93129 ! 19.39000 19.40082 -108.19100 57.99005 ! 19.39500 19.39652 -15.18469 57.68161 ! 19.40000 19.38590 140.96268 57.99606 ! 19.40500 19.40932 -43.23826 58.24037 ! 19.41000 19.41557 -55.68482 57.99306 ! 19.41500 19.39480 201.97910 58.35880 ! 19.42000 19.42185 -18.54744 58.81738 ! 19.42500 19.42756 -25.56678 58.70709 ! 19.43000 19.41650 135.02183 58.98073 ! 19.43500 19.43705 -20.52635 59.26697 ! 19.44000 19.44523 -52.31803 59.08486 ! 19.44500 19.43687 81.25288 59.15719 ! 19.45000 19.45301 -30.06888 59.28515 ! 19.45500 19.46426 -92.63278 58.97840 ! 19.46000 19.45042 95.81161 58.98635 ! 19.46500 19.46889 -38.86181 59.12872 ! 19.47000 19.47863 -86.33504 58.81573 ! 19.47500 19.46317 118.33217 58.89572 ! 19.48000 19.48123 -12.27974 59.16085 ! 19.48500 19.49143 -64.26732 58.96949 ! 19.49000 19.47864 113.58303 59.09277 ! 19.49500 19.49412 8.81245 59.39876 ! 19.50000 19.50627 -62.65505 59.26416 ! 19.50500 19.49388 111.15956 59.38542 ! 19.51000 19.50774 22.59676 59.71981 ! 19.51500 19.51829 -32.88520 59.69409 ! 19.52000 19.50694 130.63523 59.93846 ! 19.52500 19.52123 37.73529 60.35939 ! 19.53000 19.53293 -29.33304 60.38039 ! 19.53500 19.52482 101.80662 60.56158 ! 19.54000 19.53431 56.93834 60.95844 ! 19.54500 19.55019 -51.87426 60.97110 ! 19.55000 19.54484 51.64607 60.97053 ! 19.55500 19.54793 70.74287 61.27650 ! 19.56000 19.56711 -71.08419 61.27565 ! 19.56500 19.56390 10.97544 61.12538 ! 19.57000 19.56412 58.79137 61.29980 ! 19.57500 19.57714 -21.42543 61.39321 ! 19.58000 19.58019 -1.94844 61.33478 ! 19.58500 19.58123 37.67139 61.42408 ! 19.59000 19.58552 44.82025 61.63031 ! 19.59500 19.59149 35.05854 61.83001 ! 19.60000 19.59751 24.91278 61.97994 ! 19.60500 19.60335 16.54287 62.08358 ! 19.61000 19.60574 42.60224 62.23144 ! 19.61500 19.61600 -9.96561 62.31303 ! 19.62000 19.61364 63.64514 62.44723 ! 19.62500 19.61937 56.33156 62.74717 ! 19.63000 19.63694 -69.43606 62.71441 ! 19.63500 19.63115 38.45816 62.63697 ! 19.64000 19.63762 23.76316 62.79252 ! 19.64500 19.65367 -86.68298 62.63522 ! 19.65000 19.64756 24.36451 62.47942 ! 19.65500 19.64724 77.62229 62.73439 ! 19.66000 19.67247 -124.71814 62.61665 ! 19.66500 19.66333 16.65957 62.34650 ! 19.67000 19.65748 125.18885 62.70112 ! 19.67500 19.68334 -83.44534 62.80548 ! 19.68000 19.68511 -51.06875 62.46920 ! 19.68500 19.66786 171.41535 62.77006 ! 19.69000 19.69572 -57.18551 63.05564 ! 19.69500 19.69965 -46.53819 62.79633 ! 19.70000 19.68180 182.01059 63.13501 ! 19.70500 19.70653 -15.34394 63.55168 ! 19.71000 19.71596 -59.57530 63.36438 ! 19.71500 19.69126 237.39755 63.80894 ! 19.72000 19.72141 -14.11389 64.36714 ! 19.72500 19.73480 -97.98986 64.08688 ! 19.73000 19.70987 201.32985 64.34523 ! 19.73500 19.73096 40.36254 64.94947 ! 19.74000 19.75338 -133.84905 64.71575 ! 19.74500 19.72864 163.63800 64.79022 ! 19.75000 19.74303 69.66997 65.37349 ! 19.75500 19.76981 -148.11649 65.17738 ! 19.76000 19.74537 146.28227 65.17279 ! 19.76500 19.75500 99.99285 65.78848 ! 19.77000 19.78493 -149.27505 65.66527 ! 19.77500 19.76316 118.37247 65.58802 ! 19.78000 19.76405 159.48728 66.28267 ! 19.78500 19.80163 -166.33947 66.26553 ! 19.79000 19.77870 112.95415 66.13207 ! 19.79500 19.77852 164.75060 66.82633 ! 19.80000 19.81258 -125.75447 66.92382 ! 19.80500 19.80238 26.21376 66.67497 ! 19.81000 19.78634 236.56462 67.33192 ! 19.81500 19.83120 -162.02489 67.51827 ! 19.82000 19.82094 -9.43122 67.08963 ! 19.82500 19.80290 220.96713 67.61847 ! 19.83000 19.84817 -181.67316 67.71670 ! 19.83500 19.83650 -15.02750 67.22495 ! 19.84000 19.82350 164.97653 67.59982 ! 19.84500 19.85981 -148.14288 67.64191 ! 19.85000 19.85582 -58.22269 67.12599 ! 19.85500 19.83768 173.19856 67.41343 ! 19.86000 19.87191 -119.13238 67.54860 ! 19.86500 19.87197 -69.70871 67.07650 ! 19.87000 19.85169 183.09039 67.35995 ! 19.87500 19.88510 -101.01137 67.56515 ! 19.88000 19.88877 -87.66642 67.09345 ! 19.88500 19.86789 171.09228 67.30202 ! 19.89000 19.89914 -91.41563 67.50121 ! 19.89500 19.91151 -165.09871 66.85992 ! 19.90000 19.88191 180.94525 66.89954 ! 19.90500 19.90958 -45.82589 67.23734 ! 19.91000 19.92923 -192.25509 66.64214 ! 19.91500 19.89751 174.87106 66.59868 ! 19.92000 19.91866 13.37447 67.06929 ! 19.92500 19.94552 -205.18212 66.58977 ! 19.93000 19.90973 202.67219 66.58349 ! 19.93500 19.92740 75.96621 67.28009 ! 19.94000 19.96175 -217.50809 66.92624 ! 19.94500 19.93189 131.06346 66.71012 ! 19.95000 19.93494 150.59700 67.41428 ! 19.95500 19.97387 -188.73813 67.31892 ! 19.96000 19.95190 80.99594 67.04957 ! 19.96500 19.94275 222.49808 67.80830 ! 19.97000 19.98859 -185.87733 67.89985 ! 19.97500 19.97425 7.53751 67.45400 ! 19.98000 19.95328 267.15623 68.14074 ! 19.98500 20.00328 -182.84355 68.35152 ! 19.99000 19.99871 -87.11293 67.67663 ! 19.99500 19.96806 269.39030 68.13232 *** test/jar_multi/mdout.jar.001.save 2006-04-03 21:09:52.000000000 -0400 --- test/jar_multi/mdout.jar.001.save 2007-02-13 18:15:06.000000000 -0500 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/08/2006 at 18:32:00 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 02/13/2007 at 18:14:06 [-O]verwriting output File Assignments: *************** *** 140,146 **** ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -85.000 R2A= 20.000 R3A= 20.000 R4A= 115.000 RK2A= 0.000 RK3A= 0.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 --- 140,146 ---- ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -85.000 R2A= 20.000 R3A= 20.000 R4A= 115.000 RK2A=5000.000 RK3A= 5000.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 *************** *** 159,298 **** -------------------------------------------------------------------------------- ! NSTEP = 100 TIME(PS) = 130.200 TEMP(K) = 300.43 PRESS = 0.0 ! Etot = -3506.8616 EKtot = 507.4626 EPtot = -4014.3242 ! BOND = 179.8756 ANGLE = 338.8077 DIHED = 410.3230 ! 1-4 NB = 160.8630 1-4 EEL = -2295.0902 VDWAALS = -358.1776 ! EELEC = 279.3019 EGB = -2793.7597 RESTRAINT = 63.5321 ! EAMBER (non-restraint) = -4077.8563 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 63.532 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 200 TIME(PS) = 130.400 TEMP(K) = 294.61 PRESS = 0.0 ! Etot = -3519.4906 EKtot = 497.6348 EPtot = -4017.1254 ! BOND = 195.9725 ANGLE = 341.5081 DIHED = 402.8656 ! 1-4 NB = 166.5302 1-4 EEL = -2301.3852 VDWAALS = -344.1485 ! EELEC = 159.0146 EGB = -2683.6831 RESTRAINT = 46.2005 ! EAMBER (non-restraint) = -4063.3259 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 46.200 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 300 TIME(PS) = 130.600 TEMP(K) = 302.45 PRESS = 0.0 ! Etot = -3544.3381 EKtot = 510.8709 EPtot = -4055.2091 ! BOND = 174.1067 ANGLE = 353.5660 DIHED = 426.1505 ! 1-4 NB = 165.8453 1-4 EEL = -2304.6237 VDWAALS = -347.6659 ! EELEC = -19.4736 EGB = -2507.9154 RESTRAINT = 4.8010 ! EAMBER (non-restraint) = -4060.0101 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 4.801 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 400 TIME(PS) = 130.800 TEMP(K) = 286.96 PRESS = 0.0 ! Etot = -3573.2461 EKtot = 484.7107 EPtot = -4057.9567 ! BOND = 167.3457 ANGLE = 350.3839 DIHED = 422.0598 ! 1-4 NB = 168.9310 1-4 EEL = -2301.3394 VDWAALS = -343.4000 ! EELEC = -329.7335 EGB = -2193.3540 RESTRAINT = 1.1498 ! EAMBER (non-restraint) = -4059.1065 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 1.150 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 500 TIME(PS) = 131.000 TEMP(K) = 298.53 PRESS = 0.0 ! Etot = -3548.5653 EKtot = 504.2591 EPtot = -4052.8244 ! BOND = 171.4376 ANGLE = 361.9909 DIHED = 422.4986 ! 1-4 NB = 162.5787 1-4 EEL = -2326.9730 VDWAALS = -332.8349 ! EELEC = 116.1257 EGB = -2628.8020 RESTRAINT = 1.1539 ! EAMBER (non-restraint) = -4053.9783 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 1.154 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 600 TIME(PS) = 131.200 TEMP(K) = 300.20 PRESS = 0.0 ! Etot = -3525.9909 EKtot = 507.0800 EPtot = -4033.0710 ! BOND = 194.5577 ANGLE = 344.5485 DIHED = 427.1245 ! 1-4 NB = 162.4031 1-4 EEL = -2299.9298 VDWAALS = -331.6318 ! EELEC = 242.1535 EGB = -2772.3286 RESTRAINT = 0.0319 ! EAMBER (non-restraint) = -4033.1029 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.032 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 700 TIME(PS) = 131.400 TEMP(K) = 291.62 PRESS = 0.0 ! Etot = -3560.8356 EKtot = 492.5847 EPtot = -4053.4203 ! BOND = 168.9274 ANGLE = 338.5518 DIHED = 429.2126 ! 1-4 NB = 162.9985 1-4 EEL = -2266.7536 VDWAALS = -331.9422 ! EELEC = -114.2973 EGB = -2440.8944 RESTRAINT = 0.7769 ! EAMBER (non-restraint) = -4054.1972 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.777 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 800 TIME(PS) = 131.600 TEMP(K) = 310.19 PRESS = 0.0 ! Etot = -3537.4642 EKtot = 523.9489 EPtot = -4061.4131 ! BOND = 168.0327 ANGLE = 334.1781 DIHED = 426.0146 ! 1-4 NB = 168.1242 1-4 EEL = -2282.3320 VDWAALS = -338.5855 ! EELEC = 210.9986 EGB = -2748.0886 RESTRAINT = 0.2447 ! EAMBER (non-restraint) = -4061.6578 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.245 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 900 TIME(PS) = 131.800 TEMP(K) = 302.14 PRESS = 0.0 ! Etot = -3531.5357 EKtot = 510.3418 EPtot = -4041.8775 ! BOND = 171.1435 ANGLE = 364.4262 DIHED = 426.7280 ! 1-4 NB = 169.7167 1-4 EEL = -2333.9295 VDWAALS = -336.8296 ! EELEC = 382.4017 EGB = -2885.9144 RESTRAINT = 0.3798 ! EAMBER (non-restraint) = -4042.2574 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.380 Angle = 0.000 Torsion = 0.000 =============================================================================== ! | RE_POSITION Moving by -0.107445 -0.224271 -0.033624 ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 279.73 PRESS = 0.0 ! Etot = -3547.9072 EKtot = 472.4966 EPtot = -4020.4037 ! BOND = 193.0484 ANGLE = 339.1126 DIHED = 431.7493 ! 1-4 NB = 168.2852 1-4 EEL = -2304.5658 VDWAALS = -326.3173 ! EELEC = 186.1485 EGB = -2707.9443 RESTRAINT = 0.0797 ! EAMBER (non-restraint) = -4020.4835 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.080 Angle = 0.000 Torsion = 0.000 =============================================================================== A V E R A G E S O V E R 1000 S T E P S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 304.16 PRESS = 0.0 ! Etot = -3529.0745 EKtot = 513.7615 EPtot = -4042.8360 ! BOND = 177.2870 ANGLE = 347.9955 DIHED = 422.8466 ! 1-4 NB = 165.0002 1-4 EEL = -2307.7373 VDWAALS = -338.9815 ! EELEC = 114.7314 EGB = -2639.3175 RESTRAINT = 15.3395 ! EAMBER (non-restraint) = -4058.1755 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.080 Angle = 0.000 Torsion = 0.000 =============================================================================== R M S F L U C T U A T I O N S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 9.73 PRESS = 0.0 ! Etot = 35.3479 EKtot = 16.4387 EPtot = 38.4747 ! BOND = 11.2717 ANGLE = 13.5385 DIHED = 9.4521 ! 1-4 NB = 5.4561 1-4 EEL = 15.5311 VDWAALS = 8.6784 ! EELEC = 182.4269 EGB = 179.5991 RESTRAINT = 39.6351 ! EAMBER (non-restraint) = -1.1604 ------------------------------------------------------------------------------ --- 159,298 ---- -------------------------------------------------------------------------------- ! NSTEP = 100 TIME(PS) = 130.200 TEMP(K) = 306.41 PRESS = 0.0 ! Etot = -3555.8418 EKtot = 517.5628 EPtot = -4073.4046 ! BOND = 174.5407 ANGLE = 338.1878 DIHED = 410.2744 ! 1-4 NB = 160.3110 1-4 EEL = -2294.7474 VDWAALS = -358.1246 ! EELEC = 279.7575 EGB = -2794.5621 RESTRAINT = 10.9581 ! EAMBER (non-restraint) = -4084.3627 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 10.958 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 200 TIME(PS) = 130.400 TEMP(K) = 302.57 PRESS = 0.0 ! Etot = -3542.0350 EKtot = 511.0722 EPtot = -4053.1073 ! BOND = 191.4920 ANGLE = 337.5637 DIHED = 402.7312 ! 1-4 NB = 167.0101 1-4 EEL = -2301.7279 VDWAALS = -344.2392 ! EELEC = 152.4481 EGB = -2676.8780 RESTRAINT = 18.4928 ! EAMBER (non-restraint) = -4071.6001 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 18.493 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 300 TIME(PS) = 130.600 TEMP(K) = 303.28 PRESS = 0.0 ! Etot = -3539.7420 EKtot = 512.2778 EPtot = -4052.0199 ! BOND = 171.9802 ANGLE = 352.6434 DIHED = 426.1294 ! 1-4 NB = 166.0931 1-4 EEL = -2304.6766 VDWAALS = -347.6327 ! EELEC = 44.8053 EGB = -2571.9752 RESTRAINT = 10.6132 ! EAMBER (non-restraint) = -4062.6331 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 10.613 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 400 TIME(PS) = 130.800 TEMP(K) = 286.28 PRESS = 0.0 ! Etot = -3567.9632 EKtot = 483.5650 EPtot = -4051.5281 ! BOND = 166.7264 ANGLE = 348.4635 DIHED = 422.0456 ! 1-4 NB = 169.0064 1-4 EEL = -2301.4456 VDWAALS = -343.4730 ! EELEC = -318.8689 EGB = -2204.0143 RESTRAINT = 10.0319 ! EAMBER (non-restraint) = -4061.5600 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 10.032 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 500 TIME(PS) = 131.000 TEMP(K) = 298.34 PRESS = 0.0 ! Etot = -3549.1232 EKtot = 503.9361 EPtot = -4053.0593 ! BOND = 172.2843 ANGLE = 361.9299 DIHED = 422.7172 ! 1-4 NB = 162.4734 1-4 EEL = -2326.9467 VDWAALS = -332.8173 ! EELEC = 106.2710 EGB = -2619.3228 RESTRAINT = 0.3516 ! EAMBER (non-restraint) = -4053.4109 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.352 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 600 TIME(PS) = 131.200 TEMP(K) = 300.01 PRESS = 0.0 ! Etot = -3520.7389 EKtot = 506.7490 EPtot = -4027.4880 ! BOND = 194.2073 ANGLE = 344.5275 DIHED = 426.6200 ! 1-4 NB = 162.8793 1-4 EEL = -2299.4543 VDWAALS = -331.8058 ! EELEC = 254.9499 EGB = -2785.0076 RESTRAINT = 5.5957 ! EAMBER (non-restraint) = -4033.0837 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 5.596 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 700 TIME(PS) = 131.400 TEMP(K) = 289.87 PRESS = 0.0 ! Etot = -3562.1002 EKtot = 489.6307 EPtot = -4051.7309 ! BOND = 170.3296 ANGLE = 338.3154 DIHED = 428.1805 ! 1-4 NB = 163.0329 1-4 EEL = -2269.1588 VDWAALS = -332.1568 ! EELEC = -235.6836 EGB = -2315.8457 RESTRAINT = 1.2556 ! EAMBER (non-restraint) = -4052.9865 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 1.256 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 800 TIME(PS) = 131.600 TEMP(K) = 311.40 PRESS = 0.0 ! Etot = -3536.7365 EKtot = 525.9856 EPtot = -4062.7222 ! BOND = 168.1153 ANGLE = 332.0187 DIHED = 426.6580 ! 1-4 NB = 167.9260 1-4 EEL = -2282.9926 VDWAALS = -338.4857 ! EELEC = 212.4151 EGB = -2748.6422 RESTRAINT = 0.2651 ! EAMBER (non-restraint) = -4062.9873 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.265 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 900 TIME(PS) = 131.800 TEMP(K) = 301.59 PRESS = 0.0 ! Etot = -3531.3580 EKtot = 509.4173 EPtot = -4040.7753 ! BOND = 171.6563 ANGLE = 364.2204 DIHED = 427.9922 ! 1-4 NB = 170.7188 1-4 EEL = -2333.5310 VDWAALS = -337.3923 ! EELEC = 417.8704 EGB = -2922.3139 RESTRAINT = 0.0039 ! EAMBER (non-restraint) = -4040.7792 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.004 Angle = 0.000 Torsion = 0.000 =============================================================================== ! | RE_POSITION Moving by -0.111645 -0.200871 -0.094889 ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 283.15 PRESS = 0.0 ! Etot = -3538.3784 EKtot = 478.2764 EPtot = -4016.6548 ! BOND = 195.3637 ANGLE = 337.5911 DIHED = 431.5481 ! 1-4 NB = 169.2287 1-4 EEL = -2305.1135 VDWAALS = -326.8382 ! EELEC = -18.4199 EGB = -2503.6434 RESTRAINT = 3.6286 ! EAMBER (non-restraint) = -4020.2834 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 3.629 Angle = 0.000 Torsion = 0.000 =============================================================================== A V E R A G E S O V E R 1000 S T E P S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 303.91 PRESS = 0.0 ! Etot = -3527.2959 EKtot = 513.3431 EPtot = -4040.6390 ! BOND = 177.2749 ANGLE = 347.9176 DIHED = 423.1340 ! 1-4 NB = 165.0562 1-4 EEL = -2308.0511 VDWAALS = -339.0225 ! EELEC = 110.2746 EGB = -2634.4730 RESTRAINT = 17.2501 ! EAMBER (non-restraint) = -4057.8891 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 3.629 Angle = 0.000 Torsion = 0.000 =============================================================================== R M S F L U C T U A T I O N S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 9.65 PRESS = 0.0 ! Etot = 36.6538 EKtot = 16.3027 EPtot = 39.7674 ! BOND = 11.2198 ANGLE = 13.5171 DIHED = 9.7073 ! 1-4 NB = 5.3512 1-4 EEL = 15.5140 VDWAALS = 8.6145 ! EELEC = 186.8140 EGB = 183.6679 RESTRAINT = 41.0297 ! EAMBER (non-restraint) = -1.2623 ------------------------------------------------------------------------------ *************** *** 309,340 **** ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.01% of Total) ! | Calc gb radii 13.64 (23.78% of Gen B) ! | Calc gb diag 32.03 (55.83% of Gen B) ! | Calc gb off-diag 11.68 (20.37% of Gen B) ! | Other 0.01 ( 0.01% of Gen B) ! | Gen Born time 57.36 (100.0% of Nonbo) ! | Nonbond force 57.36 (97.67% of Force) ! | Bond/Angle/Dihedral 1.25 ( 2.12% of Force) ! | Other 0.12 ( 0.21% of Force) ! | Force time 58.73 (99.17% of Runmd) ! | Shake time 0.06 ( 0.10% of Runmd) ! | Verlet update time 0.42 ( 0.71% of Runmd) | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 59.22 (100.0% of Total) ! | Other 0.03 ( 0.04% of Total) ! | Total time 59.25 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 18:32:00.057 on 03/08/2006 ! | Setup done at 18:32:00.088 on 03/08/2006 ! | Run done at 18:32:59.306 on 03/08/2006 | wallclock() was called 33010 times --- 309,342 ---- ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ + C4' RC 5 -- C4' RG 16: 20.017 20.000 0.017 1.418 d 0: 0 + Total distance penalty: 1.418 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.03% of Total) ! | Calc gb radii 17.54 (30.18% of Gen B) ! | Calc gb diag 30.07 (51.73% of Gen B) ! | Calc gb off-diag 10.51 (18.08% of Gen B) ! | Other 0.00 ( 0.01% of Gen B) ! | Gen Born time 58.12 (100.0% of Nonbo) ! | Nonbond force 58.13 (97.61% of Force) ! | Bond/Angle/Dihedral 1.37 ( 2.30% of Force) ! | Other 0.05 ( 0.08% of Force) ! | Force time 59.55 (99.10% of Runmd) ! | Shake time 0.05 ( 0.09% of Runmd) ! | Verlet update time 0.48 ( 0.80% of Runmd) | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 60.09 (99.85% of Total) ! | Other 0.08 ( 0.13% of Total) ! | Total time 60.18 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 18:14:06.679 on 02/13/2007 ! | Setup done at 18:14:06.774 on 02/13/2007 ! | Run done at 18:15:06.863 on 02/13/2007 | wallclock() was called 33010 times *** test/jar_multi/mdout.jar.000.save 2006-04-03 21:09:52.000000000 -0400 --- test/jar_multi/mdout.jar.000.save 2007-02-13 18:15:06.000000000 -0500 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/08/2006 at 18:32:00 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 02/13/2007 at 18:14:06 [-O]verwriting output File Assignments: *************** *** 140,146 **** ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -85.000 R2A= 20.000 R3A= 20.000 R4A= 115.000 RK2A= 0.000 RK3A= 0.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 --- 140,146 ---- ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -85.000 R2A= 20.000 R3A= 20.000 R4A= 115.000 RK2A=5000.000 RK3A= 5000.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 *************** *** 159,298 **** -------------------------------------------------------------------------------- ! NSTEP = 100 TIME(PS) = 130.200 TEMP(K) = 300.39 PRESS = 0.0 ! Etot = -3506.6831 EKtot = 507.4000 EPtot = -4014.0830 ! BOND = 180.0387 ANGLE = 338.9125 DIHED = 410.3775 ! 1-4 NB = 160.8776 1-4 EEL = -2295.2684 VDWAALS = -358.1776 ! EELEC = 275.4391 EGB = -2789.8143 RESTRAINT = 63.5319 ! EAMBER (non-restraint) = -4077.6149 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 63.532 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 200 TIME(PS) = 130.400 TEMP(K) = 294.57 PRESS = 0.0 ! Etot = -3519.5986 EKtot = 497.5652 EPtot = -4017.1638 ! BOND = 195.9159 ANGLE = 341.4667 DIHED = 402.8878 ! 1-4 NB = 166.5165 1-4 EEL = -2301.4014 VDWAALS = -344.1516 ! EELEC = 157.0565 EGB = -2681.6552 RESTRAINT = 46.2011 ! EAMBER (non-restraint) = -4063.3650 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 46.201 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 300 TIME(PS) = 130.600 TEMP(K) = 302.53 PRESS = 0.0 ! Etot = -3543.9709 EKtot = 511.0119 EPtot = -4054.9828 ! BOND = 174.0769 ANGLE = 353.8002 DIHED = 426.2063 ! 1-4 NB = 165.8246 1-4 EEL = -2304.7403 VDWAALS = -347.6582 ! EELEC = -19.7751 EGB = -2507.5177 RESTRAINT = 4.8004 ! EAMBER (non-restraint) = -4059.7832 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 4.800 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 400 TIME(PS) = 130.800 TEMP(K) = 286.89 PRESS = 0.0 ! Etot = -3573.0860 EKtot = 484.5831 EPtot = -4057.6691 ! BOND = 167.4048 ANGLE = 350.3364 DIHED = 422.0549 ! 1-4 NB = 169.0187 1-4 EEL = -2301.2915 VDWAALS = -343.4044 ! EELEC = -304.0677 EGB = -2218.8697 RESTRAINT = 1.1494 ! EAMBER (non-restraint) = -4058.8186 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 1.149 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 500 TIME(PS) = 131.000 TEMP(K) = 298.38 PRESS = 0.0 ! Etot = -3548.0141 EKtot = 504.0057 EPtot = -4052.0198 ! BOND = 171.4365 ANGLE = 362.4069 DIHED = 422.4925 ! 1-4 NB = 162.5593 1-4 EEL = -2327.0485 VDWAALS = -332.8485 ! EELEC = 149.8467 EGB = -2662.0177 RESTRAINT = 1.1529 ! EAMBER (non-restraint) = -4053.1728 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 1.153 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 600 TIME(PS) = 131.200 TEMP(K) = 300.49 PRESS = 0.0 ! Etot = -3525.9729 EKtot = 507.5633 EPtot = -4033.5361 ! BOND = 194.6926 ANGLE = 344.7047 DIHED = 426.5716 ! 1-4 NB = 162.4570 1-4 EEL = -2299.9018 VDWAALS = -331.6913 ! EELEC = 256.9920 EGB = -2787.3930 RESTRAINT = 0.0319 ! EAMBER (non-restraint) = -4033.5681 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.032 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 700 TIME(PS) = 131.400 TEMP(K) = 291.00 PRESS = 0.0 ! Etot = -3561.6451 EKtot = 491.5256 EPtot = -4053.1706 ! BOND = 169.0245 ANGLE = 337.6854 DIHED = 429.8634 ! 1-4 NB = 163.0898 1-4 EEL = -2266.2580 VDWAALS = -332.1303 ! EELEC = -146.0098 EGB = -2409.2164 RESTRAINT = 0.7808 ! EAMBER (non-restraint) = -4053.9514 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.781 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 800 TIME(PS) = 131.600 TEMP(K) = 312.24 PRESS = 0.0 ! Etot = -3535.6979 EKtot = 527.4108 EPtot = -4063.1087 ! BOND = 168.4843 ANGLE = 332.5533 DIHED = 425.2696 ! 1-4 NB = 167.2192 1-4 EEL = -2282.0794 VDWAALS = -338.8402 ! EELEC = 189.7250 EGB = -2725.6846 RESTRAINT = 0.2442 ! EAMBER (non-restraint) = -4063.3529 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.244 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 900 TIME(PS) = 131.800 TEMP(K) = 303.50 PRESS = 0.0 ! Etot = -3528.2770 EKtot = 512.6485 EPtot = -4040.9255 ! BOND = 170.4902 ANGLE = 365.4455 DIHED = 427.9136 ! 1-4 NB = 169.9591 1-4 EEL = -2333.3101 VDWAALS = -336.7339 ! EELEC = 336.9929 EGB = -2842.0543 RESTRAINT = 0.3715 ! EAMBER (non-restraint) = -4041.2970 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.372 Angle = 0.000 Torsion = 0.000 =============================================================================== ! | RE_POSITION Moving by -0.108593 -0.223114 -0.030211 ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 282.24 PRESS = 0.0 ! Etot = -3544.5799 EKtot = 476.7281 EPtot = -4021.3080 ! BOND = 193.1718 ANGLE = 334.9840 DIHED = 433.2657 ! 1-4 NB = 170.2935 1-4 EEL = -2303.5595 VDWAALS = -326.6775 ! EELEC = 79.1435 EGB = -2602.0110 RESTRAINT = 0.0815 ! EAMBER (non-restraint) = -4021.3895 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.082 Angle = 0.000 Torsion = 0.000 =============================================================================== A V E R A G E S O V E R 1000 S T E P S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 304.47 PRESS = 0.0 ! Etot = -3528.1877 EKtot = 514.2873 EPtot = -4042.4750 ! BOND = 177.4347 ANGLE = 348.1964 DIHED = 422.9350 ! 1-4 NB = 165.0279 1-4 EEL = -2307.6270 VDWAALS = -338.9735 ! EELEC = 111.0131 EGB = -2635.8215 RESTRAINT = 15.3399 ! EAMBER (non-restraint) = -4057.8150 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.082 Angle = 0.000 Torsion = 0.000 =============================================================================== R M S F L U C T U A T I O N S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 9.71 PRESS = 0.0 ! Etot = 35.3405 EKtot = 16.3992 EPtot = 38.4362 ! BOND = 11.2426 ANGLE = 13.6139 DIHED = 9.5806 ! 1-4 NB = 5.4138 1-4 EEL = 15.5164 VDWAALS = 8.7009 ! EELEC = 179.1226 EGB = 176.4066 RESTRAINT = 39.6349 ! EAMBER (non-restraint) = -1.1988 ------------------------------------------------------------------------------ --- 159,298 ---- -------------------------------------------------------------------------------- ! NSTEP = 100 TIME(PS) = 130.200 TEMP(K) = 306.37 PRESS = 0.0 ! Etot = -3555.6629 EKtot = 517.5002 EPtot = -4073.1632 ! BOND = 174.7045 ANGLE = 338.2921 DIHED = 410.3289 ! 1-4 NB = 160.3255 1-4 EEL = -2294.9256 VDWAALS = -358.1246 ! EELEC = 275.8943 EGB = -2790.6165 RESTRAINT = 10.9583 ! EAMBER (non-restraint) = -4084.1215 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 10.958 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 200 TIME(PS) = 130.400 TEMP(K) = 302.53 PRESS = 0.0 ! Etot = -3542.1430 EKtot = 511.0032 EPtot = -4053.1462 ! BOND = 191.4368 ANGLE = 337.5217 DIHED = 402.7540 ! 1-4 NB = 166.9969 1-4 EEL = -2301.7446 VDWAALS = -344.2424 ! EELEC = 150.4864 EGB = -2674.8483 RESTRAINT = 18.4935 ! EAMBER (non-restraint) = -4071.6397 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 18.493 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 300 TIME(PS) = 130.600 TEMP(K) = 303.37 PRESS = 0.0 ! Etot = -3539.3165 EKtot = 512.4194 EPtot = -4051.7359 ! BOND = 171.9514 ANGLE = 352.8783 DIHED = 426.1839 ! 1-4 NB = 166.0727 1-4 EEL = -2304.7966 VDWAALS = -347.6238 ! EELEC = 55.3934 EGB = -2582.4074 RESTRAINT = 10.6125 ! EAMBER (non-restraint) = -4062.3483 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 10.612 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 400 TIME(PS) = 130.800 TEMP(K) = 286.21 PRESS = 0.0 ! Etot = -3567.8216 EKtot = 483.4386 EPtot = -4051.2602 ! BOND = 166.7816 ANGLE = 348.4154 DIHED = 422.0378 ! 1-4 NB = 169.1028 1-4 EEL = -2301.3822 VDWAALS = -343.4771 ! EELEC = -297.5783 EGB = -2225.1941 RESTRAINT = 10.0339 ! EAMBER (non-restraint) = -4061.2941 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 10.034 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 500 TIME(PS) = 131.000 TEMP(K) = 298.17 PRESS = 0.0 ! Etot = -3548.7460 EKtot = 503.6510 EPtot = -4052.3971 ! BOND = 172.2756 ANGLE = 362.3630 DIHED = 422.7017 ! 1-4 NB = 162.4538 1-4 EEL = -2327.0111 VDWAALS = -332.8332 ! EELEC = 109.3990 EGB = -2622.0967 RESTRAINT = 0.3509 ! EAMBER (non-restraint) = -4052.7479 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.351 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 600 TIME(PS) = 131.200 TEMP(K) = 300.34 PRESS = 0.0 ! Etot = -3520.7298 EKtot = 507.3115 EPtot = -4028.0413 ! BOND = 194.3211 ANGLE = 344.6611 DIHED = 426.0141 ! 1-4 NB = 162.8848 1-4 EEL = -2299.5569 VDWAALS = -331.8627 ! EELEC = 256.4433 EGB = -2786.5398 RESTRAINT = 5.5936 ! EAMBER (non-restraint) = -4033.6349 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 5.594 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 700 TIME(PS) = 131.400 TEMP(K) = 289.96 PRESS = 0.0 ! Etot = -3563.0913 EKtot = 489.7765 EPtot = -4052.8678 ! BOND = 169.9222 ANGLE = 338.5990 DIHED = 429.3771 ! 1-4 NB = 162.9951 1-4 EEL = -2268.0655 VDWAALS = -332.1234 ! EELEC = -213.0572 EGB = -2341.7736 RESTRAINT = 1.2586 ! EAMBER (non-restraint) = -4054.1264 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 1.259 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 800 TIME(PS) = 131.600 TEMP(K) = 313.05 PRESS = 0.0 ! Etot = -3535.8198 EKtot = 528.7695 EPtot = -4064.5893 ! BOND = 168.3110 ANGLE = 331.1574 DIHED = 426.3045 ! 1-4 NB = 167.4052 1-4 EEL = -2283.1829 VDWAALS = -338.6136 ! EELEC = 170.6526 EGB = -2706.8883 RESTRAINT = 0.2649 ! EAMBER (non-restraint) = -4064.8542 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.265 Angle = 0.000 Torsion = 0.000 =============================================================================== ! NSTEP = 900 TIME(PS) = 131.800 TEMP(K) = 302.41 PRESS = 0.0 ! Etot = -3529.4020 EKtot = 510.7988 EPtot = -4040.2008 ! BOND = 170.8129 ANGLE = 366.1530 DIHED = 428.9461 ! 1-4 NB = 170.6147 1-4 EEL = -2332.7476 VDWAALS = -337.2550 ! EELEC = 388.0932 EGB = -2894.8218 RESTRAINT = 0.0036 ! EAMBER (non-restraint) = -4040.2045 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 0.004 Angle = 0.000 Torsion = 0.000 =============================================================================== ! | RE_POSITION Moving by -0.114879 -0.200435 -0.095515 ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 283.26 PRESS = 0.0 ! Etot = -3538.1861 EKtot = 478.4592 EPtot = -4016.6454 ! BOND = 193.3650 ANGLE = 338.0242 DIHED = 432.7961 ! 1-4 NB = 170.0239 1-4 EEL = -2303.0023 VDWAALS = -326.4716 ! EELEC = 6.3713 EGB = -2531.3715 RESTRAINT = 3.6193 ! EAMBER (non-restraint) = -4020.2647 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 3.619 Angle = 0.000 Torsion = 0.000 =============================================================================== A V E R A G E S O V E R 1000 S T E P S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 304.06 PRESS = 0.0 ! Etot = -3527.1321 EKtot = 513.5959 EPtot = -4040.7280 ! BOND = 177.3580 ANGLE = 348.1800 DIHED = 423.0499 ! 1-4 NB = 165.1157 1-4 EEL = -2307.6147 VDWAALS = -338.9773 ! EELEC = 109.7096 EGB = -2634.7991 RESTRAINT = 17.2500 ! EAMBER (non-restraint) = -4057.9779 ------------------------------------------------------------------------------ ! NMR restraints: Bond = 3.619 Angle = 0.000 Torsion = 0.000 =============================================================================== R M S F L U C T U A T I O N S ! NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 9.64 PRESS = 0.0 ! Etot = 36.7149 EKtot = 16.2783 EPtot = 39.8006 ! BOND = 11.1642 ANGLE = 13.6353 DIHED = 9.6620 ! 1-4 NB = 5.3189 1-4 EEL = 15.4355 VDWAALS = 8.6531 ! EELEC = 187.1923 EGB = 184.1089 RESTRAINT = 41.0298 ! EAMBER (non-restraint) = -1.2292 ------------------------------------------------------------------------------ *************** *** 309,340 **** ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.01 ( 0.01% of Total) ! | Calc gb radii 13.77 (23.71% of Gen B) ! | Calc gb diag 32.58 (56.10% of Gen B) ! | Calc gb off-diag 11.71 (20.16% of Gen B) ! | Other 0.01 ( 0.02% of Gen B) ! | Gen Born time 58.07 (100.0% of Nonbo) ! | Nonbond force 58.07 (97.77% of Force) ! | Bond/Angle/Dihedral 1.20 ( 2.02% of Force) ! | Other 0.12 ( 0.21% of Force) ! | Force time 59.40 (99.18% of Runmd) ! | Shake time 0.06 ( 0.10% of Runmd) ! | Verlet update time 0.42 ( 0.71% of Runmd) | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 59.89 (100.0% of Total) ! | Other 0.03 ( 0.05% of Total) ! | Total time 59.92 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 18:32:00.057 on 03/08/2006 ! | Setup done at 18:32:00.089 on 03/08/2006 ! | Run done at 18:32:59.977 on 03/08/2006 | wallclock() was called 33010 times --- 309,342 ---- ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ + C4' RC 5 -- C4' RG 16: 20.017 20.000 0.017 1.417 d 0: 0 + Total distance penalty: 1.417 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.03% of Total) ! | Calc gb radii 17.69 (30.58% of Gen B) ! | Calc gb diag 29.95 (51.77% of Gen B) ! | Calc gb off-diag 10.20 (17.63% of Gen B) ! | Other 0.01 ( 0.01% of Gen B) ! | Gen Born time 57.84 (100.0% of Nonbo) ! | Nonbond force 57.84 (97.61% of Force) ! | Bond/Angle/Dihedral 1.37 ( 2.31% of Force) ! | Other 0.05 ( 0.08% of Force) ! | Force time 59.26 (99.09% of Runmd) ! | Shake time 0.05 ( 0.09% of Runmd) ! | Verlet update time 0.49 ( 0.81% of Runmd) | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 59.81 (99.84% of Total) ! | Other 0.07 ( 0.12% of Total) ! | Total time 59.90 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 18:14:06.679 on 02/13/2007 ! | Setup done at 18:14:06.774 on 02/13/2007 ! | Run done at 18:15:06.581 on 02/13/2007 | wallclock() was called 33010 times ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 33: Author: Dave Case, bug reported by Jesus Angulo Date: 03/07/2007 Programs: sander Description: The code will not compile correctly when -DHAS_10_12 is set. Fix: Apply the following patches to src/sander/short_ene.f and egb.f ------------------------------------------------------------------------------ *** src/sander/short_ene.f 3 Apr 2006 23:35:55 -0000 9.0 --- src/sander/short_ene.f 7 Mar 2007 17:58:59 -0000 *************** *** 1000,1006 **** eelt,epol,evdw,ehb,frc,field,dir_vir, & ee_type,eedmeth,dxdr,eedvir) use nblist, only: bckptr,imagcrds,tranvec ! use constants, only : zero, one, two, three, five, six, twelve, third, half implicit none _REAL_ xk,yk,zk integer i,numvdw,numtot --- 1000,1007 ---- eelt,epol,evdw,ehb,frc,field,dir_vir, & ee_type,eedmeth,dxdr,eedvir) use nblist, only: bckptr,imagcrds,tranvec ! use constants, only : zero, one, two, three, five, six, twelve, third, & ! half, ten implicit none _REAL_ xk,yk,zk integer i,numvdw,numtot Index: egb.f =================================================================== RCS file: /thr/loyd/case/cvsroot/amber9/src/sander/egb.f,v retrieving revision 9.0 diff -c -r9.0 egb.f *** src/sander/egb.f 3 Apr 2006 23:35:54 -0000 9.0 --- src/sander/egb.f 7 Mar 2007 17:59:18 -0000 *************** *** 171,177 **** use icosasurf, only : icosa_init, icosa_sphere_approx use decomp, only: decsasa, decpair use qmmm_module, only : qmmm_nml,qmmm_struct,qm2_struct, qm_gb ! use parms, only: cn1,cn2 use constants, only: zero, one, two, three, four, five, six, seven, & eight, nine, ten, eleven, twelve, half, third, & fourth, eighth, pi, fourpi, alpb_alpha, & --- 171,177 ---- use icosasurf, only : icosa_init, icosa_sphere_approx use decomp, only: decsasa, decpair use qmmm_module, only : qmmm_nml,qmmm_struct,qm2_struct, qm_gb ! use parms, only: cn1,cn2,asol,bsol use constants, only: zero, one, two, three, four, five, six, seven, & eight, nine, ten, eleven, twelve, half, third, & fourth, eighth, pi, fourpi, alpb_alpha, & ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 34: Author: Roberto Gomperts Date: 03/13/2007 Programs: sander Description: The netcdf routines require some special flags when compiled on a SGI Altix machine. Fix: Apply the following patches to src/configure ------------------------------------------------------------------------------ *** src/configure Tue Mar 13 16:07:01 2007 --- src/configure Tue Mar 13 16:07:43 2007 *************** *** 355,360 **** --- 355,361 ---- fppflags="$fppflags " freeformat_flag='-FR' fflags=" -w95 -ftz " + static_flag='-i-static' if [ $verbose = "yes" ]; then verbosity='-vec_report3 -opt_report -opt_report_level max -opt_report_phase all -V -v' fi *************** *** 1237,1245 **** echo " ------ Configuring the netCDF libraries: --------" echo "" cd netcdf/src;env FC="$fc" FFLAGS="$fncflags" F90FLAGS="$f90ncflags" \ CXX="" CC="$cc" CFLAGS="$cflags" CPPFLAGS="-DNDEBUG" \ ! ./configure;cd ../.. fppflags="$fppflags -DBINTRAJ" cppflags="$cppflags -DBINTRAJ -I../netcdf/include" else --- 1238,1248 ---- echo " ------ Configuring the netCDF libraries: --------" echo "" + netcdfflag= + if [ $arch == 'sgi_altix' ] ; then netcdfflag="--enable-64bit"; fi cd netcdf/src;env FC="$fc" FFLAGS="$fncflags" F90FLAGS="$f90ncflags" \ CXX="" CC="$cc" CFLAGS="$cflags" CPPFLAGS="-DNDEBUG" \ ! ./configure $netcdfflag;cd ../.. fppflags="$fppflags -DBINTRAJ" cppflags="$cppflags -DBINTRAJ -I../netcdf/include" else ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 35: Author: Ross Walker Date: 04/17/2007 Programs: sander Description: When the printing of Mulliken charges is requested during QM/MM calculations the Mulliken charges that are printed are actually one step ahead of the energy that is printed. Thus on NSTEP=10 the Mulliken charges that are printed immediately after sander's energy data is printed are actually for the structure on step 11. This patch will fix this so that Mulliken charges are printed every ntpr steps and they correlate with the energy data output. This patch also updates the DFTB test cases to coincide with changes that were made by bugfix.18. Fix: Apply the following patches to src and test directories. Run this patch from the $AMBERHOME directory with "patch -p0". ------------------------------------------------------------------------------ *** src/sander/force.f 2006-04-03 16:35:55.000000000 -0700 --- src/sander/force.f 2007-04-17 13:07:36.000000000 -0700 *************** *** 368,374 **** qmmm_struct%mm_link_mask(j) = mm_link_mask( ncopy * j ) end do ! if(qm2_struct%calc_mchg_scf .or. qmmm_nml%qm_ewald > 0) & qm2_struct%scf_mchg = 0.0 nrg_scf = 0.0 --- 368,374 ---- qmmm_struct%mm_link_mask(j) = mm_link_mask( ncopy * j ) end do ! if(qm2_struct%calc_mchg_scf .or. qmmm_nml%qm_ewald > 0 .or. qmmm_nml%printcharges) & qm2_struct%scf_mchg = 0.0 nrg_scf = 0.0 *************** *** 442,448 **** # ifdef MPI ! if( qm2_struct%calc_mchg_scf .or. qmmm_nml%qm_ewald > 0 ) then if(.not.qmmm_mpi%commqmmm_master) qm2_struct%scf_mchg = 0.0 --- 442,448 ---- # ifdef MPI ! if( qm2_struct%calc_mchg_scf .or. qmmm_nml%qm_ewald > 0 .or. qmmm_nml%printcharges) then if(.not.qmmm_mpi%commqmmm_master) qm2_struct%scf_mchg = 0.0 *** src/sander/qm_mm.f 2006-04-03 16:35:55.000000000 -0700 --- src/sander/qm_mm.f 2007-04-17 12:44:42.000000000 -0700 *************** *** 81,87 **** !Locals _REAL_ , dimension(2,3) :: bxbnd ! _REAL_ :: mulliken_charge, total_mulliken_charge, total_energy _REAL_ :: alpb_beta integer :: ier=0 --- 81,87 ---- !Locals _REAL_ , dimension(2,3) :: bxbnd ! _REAL_ :: total_energy _REAL_ :: alpb_beta integer :: ier=0 *************** *** 411,440 **** !============================= ! Print Mulliken Charges !============================= ! if (qmmm_nml%printcharges .and. qmmm_mpi%master .and. qmmm_struct%ntpr_print) then ! call timer_start(TIME_QMMMMULLIK) ! total_mulliken_charge=0.0d0 ! write(6,'(" Atomic Charges:")') ! write(6,'(" Atom Element Mulliken Charge")') if ( qmmm_nml%qmtheory == DFTB .or. qm2_struct%calc_mchg_scf ) then ! do i=1,qmmm_struct%nquant_nlink ! !Mulliken charges have already been calculated and stored. ! mulliken_charge = scf_mchg(i) ! total_mulliken_charge=total_mulliken_charge+mulliken_charge ! write(6,'(" ",i5," ",A2," ",F14.3)') i, & ! element_sym(qmmm_struct%iqm_atomic_numbers(i)),mulliken_charge ! end do else do i=1,qmmm_struct%nquant_nlink !Need to calculate Mulliken charges here. ! call qm2_calc_mulliken(i,mulliken_charge) ! total_mulliken_charge=total_mulliken_charge+mulliken_charge ! write(6,'(" ",i5," ",A2," ",F14.3)') i, & ! element_sym(qmmm_struct%iqm_atomic_numbers(i)),mulliken_charge end do end if - write(6,'(" Total Mulliken Charge =",F12.3)') total_mulliken_charge - call timer_stop(TIME_QMMMMULLIK) end if !============================= ! End Print Mulliken Charges --- 411,430 ---- !============================= ! Print Mulliken Charges !============================= ! if (qmmm_nml%printcharges .and. qmmm_mpi%master) then ! !Calculate and store the mulliken charges on every step if we are ! !printing them. We only actually print on every ntpr steps but this ! !is done at the end of runmd so it is difficult to get a message in here ! !to calculate them only when needed. It isn't too harmful since for explicit ! !solvent PME or GB sims we calculate them on every step anyway. if ( qmmm_nml%qmtheory == DFTB .or. qm2_struct%calc_mchg_scf ) then ! !Mulliken charges have already been calculated and stored. else do i=1,qmmm_struct%nquant_nlink !Need to calculate Mulliken charges here. ! call qm2_calc_mulliken(i,scf_mchg(i)) end do end if end if !============================= ! End Print Mulliken Charges *** src/sander/qm_print_info.f 2006-04-03 16:35:55.000000000 -0700 --- src/sander/qm_print_info.f 2007-04-17 10:41:17.000000000 -0700 *************** *** 156,162 **** total_memory = total_memory + element_memory !SCF Mulliken Charge array ! if ( qm2_struct%calc_mchg_scf .or. qmmm_nml%qm_ewald>0) then element_memory = size(qm2_struct%scf_mchg)*bytes_per_real write(6,'("| QMMM: SCF Mulliken Charge Storage : ",i12," bytes")') element_memory total_memory = total_memory + element_memory --- 156,163 ---- total_memory = total_memory + element_memory !SCF Mulliken Charge array ! if ( qm2_struct%calc_mchg_scf .or. qmmm_nml%qm_ewald>0 & ! .or. qmmm_nml%printcharges) then element_memory = size(qm2_struct%scf_mchg)*bytes_per_real write(6,'("| QMMM: SCF Mulliken Charge Storage : ",i12," bytes")') element_memory total_memory = total_memory + element_memory *** src/sander/runmd.f 2007-04-17 13:25:44.000000000 -0700 --- src/sander/runmd.f 2007-04-17 12:52:05.000000000 -0700 *************** *** 8,14 **** subroutine runmd(xx,ix,ih,ipairs,x,winv,amass,f, & v,vold,xr,xc,conp,skip,nsp,tma,erstop, qsetup,qpsander) ! use qmmm_module, only : qmmm_nml,qmmm_struct use constants, only : third, ten_to_minus3 use trace use stack --- 8,14 ---- subroutine runmd(xx,ix,ih,ipairs,x,winv,amass,f, & v,vold,xr,xc,conp,skip,nsp,tma,erstop, qsetup,qpsander) ! use qmmm_module, only : qmmm_nml,qmmm_struct, qmmm_mpi, qm2_struct, element_sym use constants, only : third, ten_to_minus3 use trace use stack *************** *** 165,170 **** --- 165,174 ---- _REAL_ small data small/1.0d-7/ data nren/51/ + + !--- Variables for QMMM Muliken Charge Printing + _REAL_ :: total_mulliken_charge, mulliken_charge + !--- !--- VARIABLES FOR DIPOLE PRINTING --- integer prndipngrp *************** *** 2127,2132 **** --- 2131,2153 ---- if (lout) then if (facc /= 'A') rewind(7) call prntmd(nstep,nitp,nits,t,ener,onefac,7,.false.) + + !--- Print QMMM Muliken Charges if needed --- + if (qmmm_nml%ifqnt) then + if (qmmm_nml%printcharges .and. qmmm_mpi%master) then + total_mulliken_charge=0.0d0 + write(6,'(" Atomic Charges for Step",i8," :")') nstep + write(6,'(" Atom Element Mulliken Charge")') + do i=1,qmmm_struct%nquant_nlink + !Mulliken charges have already been calculated and stored. + mulliken_charge = qm2_struct%scf_mchg(i) + total_mulliken_charge=total_mulliken_charge+mulliken_charge + write(6,'(" ",i5," ",A2," ",F14.3)') i, & + element_sym(qmmm_struct%iqm_atomic_numbers(i)),mulliken_charge + end do + write(6,'(" Total Mulliken Charge =",F12.3)') total_mulliken_charge + end if + end if !--- BEGIN DIPOLE PRINTING CODE --- *** src/sander/runmin.f 2007-04-17 13:25:44.000000000 -0700 --- src/sander/runmin.f 2007-04-17 12:52:46.000000000 -0700 *************** *** 17,23 **** use fastwt use constants, only : zero, one, TEN_TO_MINUS5, TEN_TO_MINUS6 ! use qmmm_module, only : qmmm_nml, qmmm_struct #if defined( MPI ) use evb_data, only: evb_frc --- 17,23 ---- use fastwt use constants, only : zero, one, TEN_TO_MINUS5, TEN_TO_MINUS6 ! use qmmm_module, only : qmmm_nml, qmmm_struct, qmmm_mpi, element_sym, qm2_struct #if defined( MPI ) use evb_data, only: evb_frc *************** *** 81,86 **** --- 81,90 ---- logical qspatial _REAL_, dimension(:), allocatable :: frcti + !--- Variables for QMMM Muliken Charge Printing + _REAL_ :: total_mulliken_charge, mulliken_charge + !--- + integer maxlin,mxfcon,kstcyc ! comments on parameters are guesses by SRB Sep 2003 parameter ( maxlin = 10 ) ! maximum number of line searches ? *************** *** 249,254 **** --- 253,278 ---- if (lout) then call report_min_progress( n_force_calls, rms, fg, & ene(23), ih(m04) ) ! ih(m04) = atom names + + !--- Print QMMM Muliken Charges if needed --- + if (qmmm_nml%ifqnt) then + if (qmmm_nml%printcharges .and. qmmm_mpi%master) then + total_mulliken_charge=0.0d0 + write(6,'(" Atomic Charges for Step",i8," :")') n_force_calls + write(6,'(" Atom Element Mulliken Charge")') + do i=1,qmmm_struct%nquant_nlink + !Mulliken charges have already been calculated and stored. + mulliken_charge = qm2_struct%scf_mchg(i) + total_mulliken_charge=total_mulliken_charge+mulliken_charge + write(6,'(" ",i5," ",A2," ",F14.3)') i, & + element_sym(qmmm_struct%iqm_atomic_numbers(i)),mulliken_charge + end do + write(6,'(" Total Mulliken Charge =",F12.3)') total_mulliken_charge + end if + end if + + !--- BEGIN DIPOLE PRINTING CODE --- + end if !==================================================================== *** src/sander/sander.f 2007-04-17 13:25:44.000000000 -0700 --- src/sander/sander.f 2007-04-17 10:48:01.000000000 -0700 *************** *** 453,459 **** qmmm_mpi%nquant_nlink_start = 1 qmmm_mpi%nquant_nlink_end = qmmm_struct%nquant_nlink / ncopy !Now we know how many link atoms we can allocated the scf_mchg array... ! if ( qm2_struct%calc_mchg_scf .or. qmmm_nml%qm_ewald>0) then !We need to allocate the memory for the mulliken charge array !Even if calc_mchg_scf is off for QM ewald since we will fill this !array with the muliken charges for the converged SCF. --- 453,460 ---- qmmm_mpi%nquant_nlink_start = 1 qmmm_mpi%nquant_nlink_end = qmmm_struct%nquant_nlink / ncopy !Now we know how many link atoms we can allocated the scf_mchg array... ! if ( qm2_struct%calc_mchg_scf .or. qmmm_nml%qm_ewald>0 .or. & ! qmmm_nml%printcharges) then !We need to allocate the memory for the mulliken charge array !Even if calc_mchg_scf is off for QM ewald since we will fill this !array with the muliken charges for the converged SCF. *** test/qmmm2/crambin_2/crambin_md_calc_mulliken.out.save 2006-04-03 18:14:07.000000000 -0700 --- test/qmmm2/crambin_2/crambin_md_calc_mulliken.out.save 2007-04-17 13:23:08.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/09/2006 at 14:08:48 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 13:17:45 [-O]verwriting output File Assignments: *************** *** 173,178 **** --- 173,179 ---- | QMMM: QM Atom Mask : 1284 bytes | QMMM: QM Coordinate Arrays : 21120 bytes | QMMM: Scaled MM Charge Array : 5136 bytes + | QMMM: SCF Mulliken Charge Storage : 192 bytes | QMMM: QM Force Arrays : 15984 bytes | QMMM: Density Matrix : 14640 bytes | QMMM: Density Matrix Copies : 29280 bytes *************** *** 240,246 **** AM1ESCF= -48.8684 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.553 2 H 0.260 --- 241,283 ---- AM1ESCF= -48.8684 ------------------------------------------------------------------------------ ! Atomic Charges for Step 1 : ! Atom Element Mulliken Charge ! 1 N -0.555 ! 2 H 0.262 ! 3 C 0.006 ! 4 H 0.111 ! 5 C -0.243 ! 6 H 0.170 ! 7 H 0.079 ! 8 S -0.063 ! 9 C 0.183 ! 10 O -0.282 ! 11 N -0.537 ! 12 H 0.210 ! 13 C 0.023 ! 14 H 0.125 ! 15 C -0.245 ! 16 H 0.092 ! 17 H 0.109 ! 18 S -0.042 ! 19 C 0.193 ! 20 O -0.256 ! 21 H 0.314 ! 22 H 0.042 ! 23 H 0.353 ! 24 H -0.049 ! Total Mulliken Charge = 0.000 ! ! NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 2.90 PRESS = 0.0 ! Etot = -1017.4918 EKtot = 5.5315 EPtot = -1023.0233 ! BOND = 17.0352 ANGLE = 75.4380 DIHED = 182.2628 ! 1-4 NB = 179.2692 1-4 EEL = 1439.5683 VDWAALS = -248.1788 ! EELEC = -2618.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -50.1877 ! ------------------------------------------------------------------------------ ! ! Atomic Charges for Step 2 : Atom Element Mulliken Charge 1 N -0.553 2 H 0.260 *************** *** 268,282 **** 24 H -0.048 Total Mulliken Charge = 0.000 ! NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 2.90 PRESS = 0.0 ! Etot = -1017.4918 EKtot = 5.5315 EPtot = -1023.0233 ! BOND = 17.0352 ANGLE = 75.4380 DIHED = 182.2628 ! 1-4 NB = 179.2692 1-4 EEL = 1439.5683 VDWAALS = -248.1788 ! EELEC = -2618.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -50.1877 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.548 2 H 0.258 --- 305,319 ---- 24 H -0.048 Total Mulliken Charge = 0.000 ! NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 9.17 PRESS = 0.0 ! Etot = -1019.2203 EKtot = 17.4914 EPtot = -1036.7117 ! BOND = 14.3681 ANGLE = 73.9226 DIHED = 181.9559 ! 1-4 NB = 178.6660 1-4 EEL = 1437.6841 VDWAALS = -250.1922 ! EELEC = -2619.8474 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -53.2687 ------------------------------------------------------------------------------ ! Atomic Charges for Step 3 : Atom Element Mulliken Charge 1 N -0.548 2 H 0.258 *************** *** 304,318 **** 24 H -0.045 Total Mulliken Charge = 0.000 ! NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 9.17 PRESS = 0.0 ! Etot = -1019.2203 EKtot = 17.4915 EPtot = -1036.7117 ! BOND = 14.3681 ANGLE = 73.9226 DIHED = 181.9559 ! 1-4 NB = 178.6660 1-4 EEL = 1437.6841 VDWAALS = -250.1922 ! EELEC = -2619.8474 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -53.2687 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.541 2 H 0.254 --- 341,355 ---- 24 H -0.045 Total Mulliken Charge = 0.000 ! NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 15.80 PRESS = 0.0 ! Etot = -1019.0780 EKtot = 30.1354 EPtot = -1049.2134 ! BOND = 13.5333 ANGLE = 72.0719 DIHED = 181.5124 ! 1-4 NB = 177.7970 1-4 EEL = 1434.8225 VDWAALS = -253.1910 ! EELEC = -2619.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -55.7905 ------------------------------------------------------------------------------ ! Atomic Charges for Step 4 : Atom Element Mulliken Charge 1 N -0.541 2 H 0.254 *************** *** 340,354 **** 24 H -0.041 Total Mulliken Charge = 0.000 ! NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 15.80 PRESS = 0.0 ! Etot = -1019.0780 EKtot = 30.1354 EPtot = -1049.2134 ! BOND = 13.5333 ANGLE = 72.0719 DIHED = 181.5124 ! 1-4 NB = 177.7970 1-4 EEL = 1434.8225 VDWAALS = -253.1910 ! EELEC = -2619.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -55.7905 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.534 2 H 0.253 --- 377,391 ---- 24 H -0.041 Total Mulliken Charge = 0.000 ! NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 21.27 PRESS = 0.0 ! Etot = -1019.3375 EKtot = 40.5823 EPtot = -1059.9199 ! BOND = 15.2381 ANGLE = 70.5916 DIHED = 181.0117 ! 1-4 NB = 176.7995 1-4 EEL = 1431.2552 VDWAALS = -256.9021 ! EELEC = -2620.9136 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -57.0003 ------------------------------------------------------------------------------ ! Atomic Charges for Step 5 : Atom Element Mulliken Charge 1 N -0.534 2 H 0.253 *************** *** 376,390 **** 24 H -0.037 Total Mulliken Charge = 0.000 ! NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 21.27 PRESS = 0.0 ! Etot = -1019.3375 EKtot = 40.5823 EPtot = -1059.9199 ! BOND = 15.2381 ANGLE = 70.5916 DIHED = 181.0117 ! 1-4 NB = 176.7995 1-4 EEL = 1431.2552 VDWAALS = -256.9021 ! EELEC = -2620.9136 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -57.0003 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.528 2 H 0.253 --- 413,427 ---- 24 H -0.037 Total Mulliken Charge = 0.000 ! NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 26.33 PRESS = 0.0 ! Etot = -1014.5269 EKtot = 50.2378 EPtot = -1064.7648 ! BOND = 17.2016 ANGLE = 70.1313 DIHED = 180.5507 ! 1-4 NB = 175.8059 1-4 EEL = 1427.2611 VDWAALS = -261.1028 ! EELEC = -2616.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -57.6759 ------------------------------------------------------------------------------ ! Atomic Charges for Step 6 : Atom Element Mulliken Charge 1 N -0.528 2 H 0.253 *************** *** 412,426 **** 24 H -0.034 Total Mulliken Charge = 0.000 ! NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 26.33 PRESS = 0.0 ! Etot = -1014.5269 EKtot = 50.2378 EPtot = -1064.7648 ! BOND = 17.2016 ANGLE = 70.1313 DIHED = 180.5507 ! 1-4 NB = 175.8059 1-4 EEL = 1427.2611 VDWAALS = -261.1028 ! EELEC = -2616.9366 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -57.6759 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.524 2 H 0.257 --- 449,463 ---- 24 H -0.034 Total Mulliken Charge = 0.000 ! NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 31.97 PRESS = 0.0 ! Etot = -1020.4249 EKtot = 60.9969 EPtot = -1081.4219 ! BOND = 16.8927 ANGLE = 71.1040 DIHED = 180.2312 ! 1-4 NB = 174.9129 1-4 EEL = 1423.0567 VDWAALS = -265.6116 ! EELEC = -2623.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -58.3282 ------------------------------------------------------------------------------ ! Atomic Charges for Step 7 : Atom Element Mulliken Charge 1 N -0.524 2 H 0.257 *************** *** 448,462 **** 24 H -0.032 Total Mulliken Charge = 0.000 ! NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 31.97 PRESS = 0.0 ! Etot = -1020.4249 EKtot = 60.9969 EPtot = -1081.4219 ! BOND = 16.8927 ANGLE = 71.1040 DIHED = 180.2312 ! 1-4 NB = 174.9129 1-4 EEL = 1423.0567 VDWAALS = -265.6116 ! EELEC = -2623.6795 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -58.3282 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.521 2 H 0.261 --- 485,499 ---- 24 H -0.032 Total Mulliken Charge = 0.000 ! NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 37.63 PRESS = 0.0 ! Etot = -1041.5279 EKtot = 71.7916 EPtot = -1113.3195 ! BOND = 14.5046 ANGLE = 73.5833 DIHED = 180.1474 ! 1-4 NB = 174.1622 1-4 EEL = 1418.7580 VDWAALS = -270.2601 ! EELEC = -2645.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -58.5128 ------------------------------------------------------------------------------ ! Atomic Charges for Step 8 : Atom Element Mulliken Charge 1 N -0.521 2 H 0.261 *************** *** 484,498 **** 24 H -0.033 Total Mulliken Charge = 0.000 ! NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 37.63 PRESS = 0.0 ! Etot = -1041.5279 EKtot = 71.7916 EPtot = -1113.3195 ! BOND = 14.5046 ANGLE = 73.5833 DIHED = 180.1474 ! 1-4 NB = 174.1622 1-4 EEL = 1418.7580 VDWAALS = -270.2601 ! EELEC = -2645.7019 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -58.5128 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.519 2 H 0.266 --- 521,535 ---- 24 H -0.033 Total Mulliken Charge = 0.000 ! NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 41.77 PRESS = 0.0 ! Etot = -1022.1868 EKtot = 79.6871 EPtot = -1101.8739 ! BOND = 12.7201 ANGLE = 77.2762 DIHED = 180.3778 ! 1-4 NB = 173.5346 1-4 EEL = 1414.3930 VDWAALS = -274.8841 ! EELEC = -2627.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -57.7946 ------------------------------------------------------------------------------ ! Atomic Charges for Step 9 : Atom Element Mulliken Charge 1 N -0.519 2 H 0.266 *************** *** 520,534 **** 24 H -0.034 Total Mulliken Charge = 0.000 ! NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 41.77 PRESS = 0.0 ! Etot = -1022.1868 EKtot = 79.6871 EPtot = -1101.8739 ! BOND = 12.7201 ANGLE = 77.2762 DIHED = 180.3778 ! 1-4 NB = 173.5346 1-4 EEL = 1414.3930 VDWAALS = -274.8841 ! EELEC = -2627.4968 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -57.7946 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.516 2 H 0.269 --- 557,571 ---- 24 H -0.034 Total Mulliken Charge = 0.000 ! NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 43.76 PRESS = 0.0 ! Etot = -1017.4109 EKtot = 83.4735 EPtot = -1100.8845 ! BOND = 13.6907 ANGLE = 81.5791 DIHED = 180.9821 ! 1-4 NB = 172.9561 1-4 EEL = 1409.9428 VDWAALS = -279.3377 ! EELEC = -2624.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -56.6357 ------------------------------------------------------------------------------ ! Atomic Charges for Step 10 : Atom Element Mulliken Charge 1 N -0.516 2 H 0.269 *************** *** 556,570 **** 24 H -0.036 Total Mulliken Charge = 0.000 ! NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 43.76 PRESS = 0.0 ! Etot = -1017.4109 EKtot = 83.4735 EPtot = -1100.8845 ! BOND = 13.6907 ANGLE = 81.5791 DIHED = 180.9821 ! 1-4 NB = 172.9561 1-4 EEL = 1409.9428 VDWAALS = -279.3377 ! EELEC = -2624.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -56.6357 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.513 2 H 0.268 --- 593,607 ---- 24 H -0.036 Total Mulliken Charge = 0.000 ! NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 44.78 PRESS = 0.0 ! Etot = -1001.1499 EKtot = 85.4272 EPtot = -1086.5771 ! BOND = 16.7729 ANGLE = 85.7186 DIHED = 181.9992 ! 1-4 NB = 172.3199 1-4 EEL = 1405.3931 VDWAALS = -283.5021 ! EELEC = -2609.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -56.2064 ------------------------------------------------------------------------------ ! Atomic Charges for Step 11 : Atom Element Mulliken Charge 1 N -0.513 2 H 0.268 *************** *** 592,606 **** 24 H -0.039 Total Mulliken Charge = 0.000 ! NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 44.78 PRESS = 0.0 ! Etot = -1001.1499 EKtot = 85.4272 EPtot = -1086.5771 ! BOND = 16.7729 ANGLE = 85.7186 DIHED = 181.9992 ! 1-4 NB = 172.3199 1-4 EEL = 1405.3931 VDWAALS = -283.5021 ! EELEC = -2609.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -56.2064 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.511 2 H 0.265 --- 629,643 ---- 24 H -0.039 Total Mulliken Charge = 0.000 ! NSTEP = 12 TIME(PS) = 0.012 TEMP(K) = 46.75 PRESS = 0.0 ! Etot = -1017.7592 EKtot = 89.1936 EPtot = -1106.9529 ! BOND = 19.4980 ANGLE = 88.9461 DIHED = 183.4461 ! 1-4 NB = 171.5210 1-4 EEL = 1400.7889 VDWAALS = -287.2846 ! EELEC = -2626.6153 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -57.2531 ------------------------------------------------------------------------------ ! Atomic Charges for Step 12 : Atom Element Mulliken Charge 1 N -0.511 2 H 0.265 *************** *** 628,642 **** 24 H -0.042 Total Mulliken Charge = 0.000 ! NSTEP = 12 TIME(PS) = 0.012 TEMP(K) = 46.75 PRESS = 0.0 ! Etot = -1017.7592 EKtot = 89.1936 EPtot = -1106.9529 ! BOND = 19.4980 ANGLE = 88.9461 DIHED = 183.4461 ! 1-4 NB = 171.5210 1-4 EEL = 1400.7889 VDWAALS = -287.2846 ! EELEC = -2626.6153 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -57.2531 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.509 2 H 0.260 --- 665,679 ---- 24 H -0.042 Total Mulliken Charge = 0.000 ! NSTEP = 13 TIME(PS) = 0.013 TEMP(K) = 50.35 PRESS = 0.0 ! Etot = -1041.4284 EKtot = 96.0584 EPtot = -1137.4868 ! BOND = 20.4725 ANGLE = 90.7423 DIHED = 185.3170 ! 1-4 NB = 170.4931 1-4 EEL = 1396.2477 VDWAALS = -290.6140 ! EELEC = -2650.8145 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -59.3308 ------------------------------------------------------------------------------ ! Atomic Charges for Step 13 : Atom Element Mulliken Charge 1 N -0.509 2 H 0.260 *************** *** 664,678 **** 24 H -0.044 Total Mulliken Charge = 0.000 ! NSTEP = 13 TIME(PS) = 0.013 TEMP(K) = 50.35 PRESS = 0.0 ! Etot = -1041.4284 EKtot = 96.0584 EPtot = -1137.4868 ! BOND = 20.4725 ANGLE = 90.7423 DIHED = 185.3170 ! 1-4 NB = 170.4931 1-4 EEL = 1396.2477 VDWAALS = -290.6140 ! EELEC = -2650.8145 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -59.3308 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.511 2 H 0.256 --- 701,715 ---- 24 H -0.044 Total Mulliken Charge = 0.000 ! NSTEP = 14 TIME(PS) = 0.014 TEMP(K) = 54.49 PRESS = 0.0 ! Etot = -1026.4938 EKtot = 103.9417 EPtot = -1130.4355 ! BOND = 20.8637 ANGLE = 90.9542 DIHED = 187.5781 ! 1-4 NB = 169.2326 1-4 EEL = 1391.9394 VDWAALS = -293.4506 ! EELEC = -2636.3163 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -61.2365 ------------------------------------------------------------------------------ ! Atomic Charges for Step 14 : Atom Element Mulliken Charge 1 N -0.511 2 H 0.256 *************** *** 700,714 **** 24 H -0.046 Total Mulliken Charge = 0.000 ! NSTEP = 14 TIME(PS) = 0.014 TEMP(K) = 54.49 PRESS = 0.0 ! Etot = -1026.4938 EKtot = 103.9417 EPtot = -1130.4355 ! BOND = 20.8637 ANGLE = 90.9542 DIHED = 187.5781 ! 1-4 NB = 169.2326 1-4 EEL = 1391.9394 VDWAALS = -293.4506 ! EELEC = -2636.3163 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -61.2365 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.515 2 H 0.253 --- 737,751 ---- 24 H -0.046 Total Mulliken Charge = 0.000 ! NSTEP = 15 TIME(PS) = 0.015 TEMP(K) = 57.68 PRESS = 0.0 ! Etot = -1029.0856 EKtot = 110.0322 EPtot = -1139.1177 ! BOND = 22.8946 ANGLE = 89.8134 DIHED = 190.1632 ! 1-4 NB = 167.7979 1-4 EEL = 1388.0432 VDWAALS = -295.8018 ! EELEC = -2639.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -62.4812 ------------------------------------------------------------------------------ ! Atomic Charges for Step 15 : Atom Element Mulliken Charge 1 N -0.515 2 H 0.253 *************** *** 736,750 **** 24 H -0.047 Total Mulliken Charge = 0.000 ! NSTEP = 15 TIME(PS) = 0.015 TEMP(K) = 57.68 PRESS = 0.0 ! Etot = -1029.0856 EKtot = 110.0322 EPtot = -1139.1177 ! BOND = 22.8946 ANGLE = 89.8134 DIHED = 190.1632 ! 1-4 NB = 167.7979 1-4 EEL = 1388.0432 VDWAALS = -295.8018 ! EELEC = -2639.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -62.4812 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.522 2 H 0.254 --- 773,787 ---- 24 H -0.047 Total Mulliken Charge = 0.000 ! NSTEP = 16 TIME(PS) = 0.016 TEMP(K) = 59.53 PRESS = 0.0 ! Etot = -1044.5076 EKtot = 113.5716 EPtot = -1158.0792 ! BOND = 27.1392 ANGLE = 87.8359 DIHED = 192.9775 ! 1-4 NB = 166.2853 1-4 EEL = 1384.6904 VDWAALS = -297.7257 ! EELEC = -2655.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -63.2822 ------------------------------------------------------------------------------ ! Atomic Charges for Step 16 : Atom Element Mulliken Charge 1 N -0.522 2 H 0.254 *************** *** 772,786 **** 24 H -0.048 Total Mulliken Charge = 0.000 ! NSTEP = 16 TIME(PS) = 0.016 TEMP(K) = 59.53 PRESS = 0.0 ! Etot = -1044.5076 EKtot = 113.5716 EPtot = -1158.0792 ! BOND = 27.1392 ANGLE = 87.8359 DIHED = 192.9775 ! 1-4 NB = 166.2853 1-4 EEL = 1384.6904 VDWAALS = -297.7257 ! EELEC = -2655.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -63.2822 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.530 2 H 0.256 --- 809,823 ---- 24 H -0.048 Total Mulliken Charge = 0.000 ! NSTEP = 17 TIME(PS) = 0.017 TEMP(K) = 60.87 PRESS = 0.0 ! Etot = -1047.0289 EKtot = 116.1272 EPtot = -1163.1561 ! BOND = 31.6487 ANGLE = 85.6547 DIHED = 195.9111 ! 1-4 NB = 164.7943 1-4 EEL = 1381.9024 VDWAALS = -299.3090 ! EELEC = -2659.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -64.1235 ------------------------------------------------------------------------------ ! Atomic Charges for Step 17 : Atom Element Mulliken Charge 1 N -0.530 2 H 0.256 *************** *** 808,822 **** 24 H -0.047 Total Mulliken Charge = 0.000 ! NSTEP = 17 TIME(PS) = 0.017 TEMP(K) = 60.87 PRESS = 0.0 ! Etot = -1047.0289 EKtot = 116.1272 EPtot = -1163.1561 ! BOND = 31.6487 ANGLE = 85.6547 DIHED = 195.9111 ! 1-4 NB = 164.7943 1-4 EEL = 1381.9024 VDWAALS = -299.3090 ! EELEC = -2659.6349 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -64.1235 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.538 2 H 0.259 --- 845,859 ---- 24 H -0.047 Total Mulliken Charge = 0.000 ! NSTEP = 18 TIME(PS) = 0.018 TEMP(K) = 62.74 PRESS = 0.0 ! Etot = -1069.0538 EKtot = 119.6954 EPtot = -1188.7492 ! BOND = 33.8303 ANGLE = 83.8451 DIHED = 198.8572 ! 1-4 NB = 163.3989 1-4 EEL = 1379.5950 VDWAALS = -300.6363 ! EELEC = -2682.7245 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -64.9149 ------------------------------------------------------------------------------ ! Atomic Charges for Step 18 : Atom Element Mulliken Charge 1 N -0.538 2 H 0.259 *************** *** 844,858 **** 24 H -0.044 Total Mulliken Charge = 0.000 ! NSTEP = 18 TIME(PS) = 0.018 TEMP(K) = 62.74 PRESS = 0.0 ! Etot = -1069.0538 EKtot = 119.6954 EPtot = -1188.7492 ! BOND = 33.8303 ANGLE = 83.8451 DIHED = 198.8572 ! 1-4 NB = 163.3989 1-4 EEL = 1379.5950 VDWAALS = -300.6363 ! EELEC = -2682.7245 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -64.9149 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.544 2 H 0.261 --- 881,895 ---- 24 H -0.044 Total Mulliken Charge = 0.000 ! NSTEP = 19 TIME(PS) = 0.019 TEMP(K) = 65.25 PRESS = 0.0 ! Etot = -1066.4117 EKtot = 124.4730 EPtot = -1190.8847 ! BOND = 33.0115 ANGLE = 82.8070 DIHED = 201.7218 ! 1-4 NB = 162.1305 1-4 EEL = 1377.5888 VDWAALS = -301.7698 ! EELEC = -2680.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -65.4308 ------------------------------------------------------------------------------ ! Atomic Charges for Step 19 : Atom Element Mulliken Charge 1 N -0.544 2 H 0.261 *************** *** 880,894 **** 24 H -0.040 Total Mulliken Charge = 0.000 ! NSTEP = 19 TIME(PS) = 0.019 TEMP(K) = 65.25 PRESS = 0.0 ! Etot = -1066.4117 EKtot = 124.4730 EPtot = -1190.8847 ! BOND = 33.0115 ANGLE = 82.8070 DIHED = 201.7218 ! 1-4 NB = 162.1305 1-4 EEL = 1377.5888 VDWAALS = -301.7698 ! EELEC = -2680.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -65.4308 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.547 2 H 0.261 --- 917,931 ---- 24 H -0.040 Total Mulliken Charge = 0.000 ! NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 67.34 PRESS = 0.0 ! Etot = -1056.9459 EKtot = 128.4633 EPtot = -1185.4092 ! BOND = 30.9914 ANGLE = 82.7138 DIHED = 204.4274 ! 1-4 NB = 160.9728 1-4 EEL = 1375.6649 VDWAALS = -302.7514 ! EELEC = -2672.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 ! AM1ESCF= -65.3393 ------------------------------------------------------------------------------ ! Atomic Charges for Step 20 : Atom Element Mulliken Charge 1 N -0.547 2 H 0.261 *************** *** 916,930 **** 24 H -0.035 Total Mulliken Charge = 0.000 - NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 67.34 PRESS = 0.0 - Etot = -1056.9459 EKtot = 128.4633 EPtot = -1185.4092 - BOND = 30.9914 ANGLE = 82.7138 DIHED = 204.4274 - 1-4 NB = 160.9728 1-4 EEL = 1375.6649 VDWAALS = -302.7514 - EELEC = -2672.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 - AM1ESCF= -65.3393 - ------------------------------------------------------------------------------ - - A V E R A G E S O V E R 20 S T E P S --- 953,958 ---- *************** *** 953,1008 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.33% of Total) ! | Build the list 0.02 (94.56% of List ) ! | Other 0.00 ( 5.44% of List ) ! | List time 0.02 ( 9.09% of Nonbo) ! | Short_ene time 0.19 (99.70% of Direc) ! | Other 0.00 ( 0.30% of Direc) ! | Direct Ewald time 0.19 (98.32% of Ewald) ! | Force Adjust 0.00 ( 1.55% of Ewald) ! | Virial junk 0.00 ( 0.03% of Ewald) ! | Start sycnronization 0.00 ( 0.02% of Ewald) ! | Other 0.00 ( 0.07% of Ewald) ! | Ewald time 0.19 (90.86% of Nonbo) ! | IPS excludes 0.00 ( 0.01% of Nonbo) ! | Other 0.00 ( 0.03% of Nonbo) ! | Nonbond force 0.21 (23.20% of Force) ! | QMMM setup 0.00 ( 0.26% of QMMM ) ! | QMMM list build 0.00 ( 0.13% of QMMM ) ! | QMMM prep coords 0.00 ( 0.09% of QMMM ) ! | QMMM RIJ Eqns Calc 0.06 ( 8.74% of QMMM ) ! | QMMM hcore QM-QM 0.03 (48.39% of QMMM ) ! | QMMM hcore QM-MM 0.03 (51.53% of QMMM ) ! | Other 0.00 ( 0.08% of QMMM ) ! | QMMM hcore calc 0.07 (14.10% of QMMM ) ! | QMMM fock build 0.05 (13.38% of QMMM ) ! | QMMM elec-energy cal 0.00 ( 0.51% of QMMM ) ! | QMMM full matrix dia 0.20 (50.40% of QMMM ) ! | QMMM pseudo matrix d 0.09 (21.57% of QMMM ) ! | QMMM density build 0.05 (13.78% of QMMM ) ! | Other 0.00 ( 0.35% of QMMM ) ! | QMMM scf 0.40 (85.78% of QMMM ) ! | Other 0.00 ( 0.12% of QMMM ) ! | QMMM energy 0.46 (67.22% of QMMM ) ! | QMMM QM-QM force 0.05 ( 7.74% of QMMM ) ! | QMMM QM-MM force 0.10 (14.74% of QMMM ) ! | QMMM Mulliken Chgs 0.01 ( 0.99% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.05% of QMMM ) ! | Other 0.00 ( 0.04% of QMMM ) ! | QMMM 0.69 (74.69% of Force) ! | Bond/Angle/Dihedral 0.02 ( 2.08% of Force) ! | Other 0.00 ( 0.03% of Force) ! | Force time 0.92 (93.16% of Runmd) ! | Verlet update time 0.06 ( 6.42% of Runmd) ! | Other 0.00 ( 0.42% of Runmd) ! | Runmd Time 0.99 (93.72% of Total) ! | Other 0.06 ( 5.95% of Total) ! | Total time 1.06 (100.0% of ALL ) | Highest rstack allocated: 2400 | Highest istack allocated: 480 ! | Job began at 14:08:48.198 on 03/09/2006 ! | Setup done at 14:08:48.265 on 03/09/2006 ! | Run done at 14:08:49.257 on 03/09/2006 ! | wallclock() was called 5036 times --- 981,1034 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.16% of Total) ! | Build the list 0.01 (95.70% of List ) ! | Other 0.00 ( 4.30% of List ) ! | List time 0.01 ( 3.75% of Nonbo) ! | Short_ene time 0.21 (99.84% of Direc) ! | Other 0.00 ( 0.16% of Direc) ! | Direct Ewald time 0.21 (98.44% of Ewald) ! | Force Adjust 0.00 ( 1.50% of Ewald) ! | Virial junk 0.00 ( 0.01% of Ewald) ! | Start sycnronization 0.00 ( 0.01% of Ewald) ! | Other 0.00 ( 0.03% of Ewald) ! | Ewald time 0.21 (96.23% of Nonbo) ! | Other 0.00 ( 0.02% of Nonbo) ! | Nonbond force 0.22 (26.27% of Force) ! | QMMM setup 0.00 ( 0.17% of QMMM ) ! | QMMM list build 0.00 ( 0.12% of QMMM ) ! | QMMM prep coords 0.00 ( 0.04% of QMMM ) ! | QMMM RIJ Eqns Calc 0.06 ( 9.34% of QMMM ) ! | QMMM hcore QM-QM 0.03 (58.16% of QMMM ) ! | QMMM hcore QM-MM 0.02 (41.80% of QMMM ) ! | Other 0.00 ( 0.04% of QMMM ) ! | QMMM hcore calc 0.05 (12.39% of QMMM ) ! | QMMM fock build 0.03 ( 9.66% of QMMM ) ! | QMMM elec-energy cal 0.00 ( 0.53% of QMMM ) ! | QMMM full matrix dia 0.20 (54.92% of QMMM ) ! | QMMM pseudo matrix d 0.08 (22.24% of QMMM ) ! | QMMM density build 0.04 (12.38% of QMMM ) ! | Other 0.00 ( 0.27% of QMMM ) ! | QMMM scf 0.36 (87.57% of QMMM ) ! | Other 0.00 ( 0.04% of QMMM ) ! | QMMM energy 0.41 (67.48% of QMMM ) ! | QMMM QM-QM force 0.05 ( 8.44% of QMMM ) ! | QMMM QM-MM force 0.09 (14.35% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.03% of QMMM ) ! | Other 0.00 ( 0.02% of QMMM ) ! | QMMM 0.60 (71.47% of Force) ! | Bond/Angle/Dihedral 0.02 ( 2.25% of Force) ! | Other 0.00 ( 0.02% of Force) ! | Force time 0.84 (98.55% of Runmd) ! | Verlet update time 0.01 ( 1.39% of Runmd) ! | Other 0.00 ( 0.06% of Runmd) ! | Runmd Time 0.86 (98.01% of Total) ! | Other 0.02 ( 1.83% of Total) ! | Total time 0.87 (100.0% of ALL ) | Highest rstack allocated: 2400 | Highest istack allocated: 480 ! | Job began at 13:17:45.529 on 04/17/2007 ! | Setup done at 13:17:45.547 on 04/17/2007 ! | Run done at 13:17:46.403 on 04/17/2007 ! | wallclock() was called 5038 times *** test/qmmm2/lysine_PM3_calc_mulliken/lysine_md.out.save 2006-04-03 18:14:18.000000000 -0700 --- test/qmmm2/lysine_PM3_calc_mulliken/lysine_md.out.save 2007-04-17 13:22:44.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/09/2006 at 14:08:44 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 13:17:43 [-O]verwriting output File Assignments: *************** *** 154,159 **** --- 154,160 ---- | QMMM: QM Atom Mask : 44 bytes | QMMM: QM Coordinate Arrays : 824 bytes | QMMM: Scaled MM Charge Array : 176 bytes + | QMMM: SCF Mulliken Charge Storage : 40 bytes | QMMM: QM Force Arrays : 648 bytes | QMMM: Density Matrix : 288 bytes | QMMM: Density Matrix Copies : 576 bytes *************** *** 193,205 **** PM3ESCF= -10.9711 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge ! 1 C -0.116 ! 2 H 0.041 ! 3 H 0.049 ! 4 H 0.067 ! 5 H -0.042 Total Mulliken Charge = 0.000 NSTEP = 2 TIME(PS) = 0.402 TEMP(K) = 361.03 PRESS = 0.0 --- 194,206 ---- PM3ESCF= -10.9711 ------------------------------------------------------------------------------ ! Atomic Charges for Step 1 : Atom Element Mulliken Charge ! 1 C -0.108 ! 2 H 0.038 ! 3 H 0.046 ! 4 H 0.070 ! 5 H -0.046 Total Mulliken Charge = 0.000 NSTEP = 2 TIME(PS) = 0.402 TEMP(K) = 361.03 PRESS = 0.0 *************** *** 210,222 **** PM3ESCF= -12.0125 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge ! 1 C -0.124 ! 2 H 0.045 ! 3 H 0.052 ! 4 H 0.065 ! 5 H -0.037 Total Mulliken Charge = 0.000 NSTEP = 3 TIME(PS) = 0.403 TEMP(K) = 342.94 PRESS = 0.0 --- 211,223 ---- PM3ESCF= -12.0125 ------------------------------------------------------------------------------ ! Atomic Charges for Step 2 : Atom Element Mulliken Charge ! 1 C -0.116 ! 2 H 0.041 ! 3 H 0.049 ! 4 H 0.067 ! 5 H -0.042 Total Mulliken Charge = 0.000 NSTEP = 3 TIME(PS) = 0.403 TEMP(K) = 342.94 PRESS = 0.0 *************** *** 227,239 **** PM3ESCF= -11.8264 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge ! 1 C -0.130 ! 2 H 0.046 ! 3 H 0.054 ! 4 H 0.063 ! 5 H -0.033 Total Mulliken Charge = 0.000 NSTEP = 4 TIME(PS) = 0.404 TEMP(K) = 307.22 PRESS = 0.0 --- 228,240 ---- PM3ESCF= -11.8264 ------------------------------------------------------------------------------ ! Atomic Charges for Step 3 : Atom Element Mulliken Charge ! 1 C -0.124 ! 2 H 0.045 ! 3 H 0.052 ! 4 H 0.065 ! 5 H -0.037 Total Mulliken Charge = 0.000 NSTEP = 4 TIME(PS) = 0.404 TEMP(K) = 307.22 PRESS = 0.0 *************** *** 244,256 **** PM3ESCF= -10.6843 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge ! 1 C -0.133 2 H 0.046 3 H 0.054 ! 4 H 0.061 ! 5 H -0.029 Total Mulliken Charge = 0.000 NSTEP = 5 TIME(PS) = 0.405 TEMP(K) = 298.20 PRESS = 0.0 --- 245,257 ---- PM3ESCF= -10.6843 ------------------------------------------------------------------------------ ! Atomic Charges for Step 4 : Atom Element Mulliken Charge ! 1 C -0.130 2 H 0.046 3 H 0.054 ! 4 H 0.063 ! 5 H -0.033 Total Mulliken Charge = 0.000 NSTEP = 5 TIME(PS) = 0.405 TEMP(K) = 298.20 PRESS = 0.0 *************** *** 261,266 **** --- 262,275 ---- PM3ESCF= -9.9213 ------------------------------------------------------------------------------ + Atomic Charges for Step 5 : + Atom Element Mulliken Charge + 1 C -0.133 + 2 H 0.046 + 3 H 0.054 + 4 H 0.061 + 5 H -0.029 + Total Mulliken Charge = 0.000 A V E R A G E S O V E R 5 S T E P S *************** *** 291,339 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.18% of Total) ! | Fast Water setup 0.00 ( 0.01% of Total) | Calc gb off-diag 0.00 (70.69% of Gen B) | Other 0.00 (29.31% of Gen B) ! | Gen Born time 0.00 (97.29% of Nonbo) ! | IPS excludes 0.00 ( 2.71% of Nonbo) ! | Nonbond force 0.00 ( 5.45% of Force) ! | QMMM setup 0.00 (30.29% of QMMM ) ! | QMMM list build 0.00 ( 0.64% of QMMM ) ! | QMMM prep coords 0.00 ( 4.64% of QMMM ) ! | QMMM RIJ Eqns Calc 0.00 ( 3.34% of QMMM ) ! | QMMM hcore QM-QM 0.00 (83.30% of QMMM ) ! | QMMM hcore QM-MM 0.00 (14.03% of QMMM ) ! | Other 0.00 ( 2.67% of QMMM ) ! | QMMM hcore calc 0.00 (24.61% of QMMM ) ! | QMMM fock build 0.00 (17.83% of QMMM ) ! | QMMM elec-energy cal 0.00 ( 5.56% of QMMM ) ! | QMMM full matrix dia 0.00 (29.54% of QMMM ) ! | QMMM pseudo matrix d 0.00 (14.09% of QMMM ) ! | QMMM density build 0.00 (11.12% of QMMM ) ! | Other 0.00 (21.85% of QMMM ) ! | QMMM scf 0.00 (72.43% of QMMM ) ! | QMMM GB energy 0.00 ( 1.40% of QMMM ) ! | Other 0.00 ( 1.56% of QMMM ) ! | QMMM energy 0.00 (35.25% of QMMM ) ! | QMMM QM-QM force 0.00 ( 7.31% of QMMM ) ! | QMMM QM-MM force 0.00 ( 3.48% of QMMM ) ! | QMMM Mulliken Chgs 0.00 (12.74% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.70% of QMMM ) ! | Other 0.00 ( 1.62% of QMMM ) ! | QMMM 0.00 (84.94% of Force) ! | Bond/Angle/Dihedral 0.00 ( 9.32% of Force) ! | Other 0.00 ( 0.29% of Force) ! | Force time 0.00 ( 1.09% of Runmd) ! | Verlet update time 0.03 ( 8.23% of Runmd) ! | Other 0.34 (90.68% of Runmd) ! | Runmd Time 0.37 (96.73% of Total) ! | Other 0.01 ( 3.08% of Total) ! | Total time 0.38 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 14:08:44.521 on 03/09/2006 ! | Setup done at 14:08:44.533 on 03/09/2006 ! | Run done at 14:08:44.906 on 03/09/2006 ! | wallclock() was called 778 times --- 300,347 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 3.82% of Total) ! | Fast Water setup 0.00 ( 0.12% of Total) | Calc gb off-diag 0.00 (70.69% of Gen B) | Other 0.00 (29.31% of Gen B) ! | Gen Born time 0.00 (99.28% of Nonbo) ! | IPS excludes 0.00 ( 0.72% of Nonbo) ! | Nonbond force 0.00 ( 5.80% of Force) ! | QMMM setup 0.00 (31.26% of QMMM ) ! | QMMM list build 0.00 ( 0.73% of QMMM ) ! | QMMM prep coords 0.00 ( 3.13% of QMMM ) ! | QMMM RIJ Eqns Calc 0.00 ( 4.05% of QMMM ) ! | QMMM hcore QM-QM 0.00 (88.60% of QMMM ) ! | QMMM hcore QM-MM 0.00 (10.97% of QMMM ) ! | Other 0.00 ( 0.43% of QMMM ) ! | QMMM hcore calc 0.00 (24.22% of QMMM ) ! | QMMM fock build 0.00 (13.73% of QMMM ) ! | QMMM elec-energy cal 0.00 ( 4.07% of QMMM ) ! | QMMM full matrix dia 0.00 (37.64% of QMMM ) ! | QMMM pseudo matrix d 0.00 (15.34% of QMMM ) ! | QMMM density build 0.00 (10.13% of QMMM ) ! | Other 0.00 (19.09% of QMMM ) ! | QMMM scf 0.00 (73.43% of QMMM ) ! | QMMM GB energy 0.00 ( 1.17% of QMMM ) ! | Other 0.00 ( 1.17% of QMMM ) ! | QMMM energy 0.00 (45.97% of QMMM ) ! | QMMM QM-QM force 0.00 ( 9.04% of QMMM ) ! | QMMM QM-MM force 0.00 ( 3.96% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.59% of QMMM ) ! | Other 0.00 ( 1.27% of QMMM ) ! | QMMM 0.00 (84.14% of Force) ! | Bond/Angle/Dihedral 0.00 ( 9.90% of Force) ! | Other 0.00 ( 0.16% of Force) ! | Force time 0.00 (59.75% of Runmd) ! | Verlet update time 0.00 (35.04% of Runmd) ! | Other 0.00 ( 5.21% of Runmd) ! | Runmd Time 0.00 (59.08% of Total) ! | Other 0.00 (36.99% of Total) ! | Total time 0.01 (98.87% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 13:17:43.097 on 04/17/2007 ! | Setup done at 13:17:43.100 on 04/17/2007 ! | Run done at 13:17:43.105 on 04/17/2007 ! | wallclock() was called 780 times *** test/qmmm2/lysine_PM3_calc_mulliken/lysine.out.save 2006-04-03 18:14:18.000000000 -0700 --- test/qmmm2/lysine_PM3_calc_mulliken/lysine.out.save 2007-04-17 13:22:49.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/09/2006 at 14:08:44 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 13:17:42 [-O]verwriting output File Assignments: *************** *** 152,157 **** --- 152,158 ---- | QMMM: QM Atom Mask : 44 bytes | QMMM: QM Coordinate Arrays : 824 bytes | QMMM: Scaled MM Charge Array : 176 bytes + | QMMM: SCF Mulliken Charge Storage : 40 bytes | QMMM: QM Force Arrays : 648 bytes | QMMM: Density Matrix : 288 bytes | QMMM: Density Matrix Copies : 576 bytes *************** *** 182,195 **** 4. RESULTS -------------------------------------------------------------------------------- - Atomic Charges: - Atom Element Mulliken Charge - 1 C -0.113 - 2 H 0.027 - 3 H 0.049 - 4 H 0.074 - 5 H -0.036 - Total Mulliken Charge = 0.000 NSTEP ENERGY RMS GMAX NAME NUMBER --- 183,188 ---- *************** *** 199,205 **** VDWAALS = 0.1908 EEL = -4.1241 EGB = 0.0000 1-4 VDW = 3.7051 1-4 EEL = 65.9137 RESTRAINT = 0.0000 PM3ESCF = -12.5570 ! Atomic Charges: Atom Element Mulliken Charge 1 C -0.113 2 H 0.027 --- 192,198 ---- VDWAALS = 0.1908 EEL = -4.1241 EGB = 0.0000 1-4 VDW = 3.7051 1-4 EEL = 65.9137 RESTRAINT = 0.0000 PM3ESCF = -12.5570 ! Atomic Charges for Step 1 : Atom Element Mulliken Charge 1 C -0.113 2 H 0.027 *************** *** 216,222 **** VDWAALS = 0.1641 EEL = -4.1515 EGB = 0.0000 1-4 VDW = 3.6656 1-4 EEL = 65.8795 RESTRAINT = 0.0000 PM3ESCF = -12.5644 ! Atomic Charges: Atom Element Mulliken Charge 1 C -0.113 2 H 0.027 --- 209,215 ---- VDWAALS = 0.1641 EEL = -4.1515 EGB = 0.0000 1-4 VDW = 3.6656 1-4 EEL = 65.8795 RESTRAINT = 0.0000 PM3ESCF = -12.5644 ! Atomic Charges for Step 2 : Atom Element Mulliken Charge 1 C -0.113 2 H 0.027 *************** *** 233,239 **** VDWAALS = 0.1323 EEL = -4.1810 EGB = 0.0000 1-4 VDW = 3.6173 1-4 EEL = 65.8357 RESTRAINT = 0.0000 PM3ESCF = -12.5722 ! Atomic Charges: Atom Element Mulliken Charge 1 C -0.113 2 H 0.027 --- 226,232 ---- VDWAALS = 0.1323 EEL = -4.1810 EGB = 0.0000 1-4 VDW = 3.6173 1-4 EEL = 65.8357 RESTRAINT = 0.0000 PM3ESCF = -12.5722 ! Atomic Charges for Step 3 : Atom Element Mulliken Charge 1 C -0.113 2 H 0.027 *************** *** 250,262 **** VDWAALS = 0.0952 EEL = -4.2103 EGB = 0.0000 1-4 VDW = 3.5597 1-4 EEL = 65.7813 RESTRAINT = 0.0000 PM3ESCF = -12.5801 ! Atomic Charges: Atom Element Mulliken Charge 1 C -0.113 2 H 0.027 3 H 0.049 4 H 0.074 ! 5 H -0.037 Total Mulliken Charge = 0.000 --- 243,255 ---- VDWAALS = 0.0952 EEL = -4.2103 EGB = 0.0000 1-4 VDW = 3.5597 1-4 EEL = 65.7813 RESTRAINT = 0.0000 PM3ESCF = -12.5801 ! Atomic Charges for Step 4 : Atom Element Mulliken Charge 1 C -0.113 2 H 0.027 3 H 0.049 4 H 0.074 ! 5 H -0.036 Total Mulliken Charge = 0.000 *************** *** 267,272 **** --- 260,273 ---- VDWAALS = 0.0531 EEL = -4.2368 EGB = 0.0000 1-4 VDW = 3.4941 1-4 EEL = 65.7184 RESTRAINT = 0.0000 PM3ESCF = -12.5877 + Atomic Charges for Step 5 : + Atom Element Mulliken Charge + 1 C -0.113 + 2 H 0.027 + 3 H 0.049 + 4 H 0.074 + 5 H -0.037 + Total Mulliken Charge = 0.000 Maximum number of minimization cycles reached. *************** *** 288,334 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 1.95% of Total) ! | Fast Water setup 0.00 ( 0.07% of Total) | Calc gb off-diag 0.00 (71.93% of Gen B) | Other 0.00 (28.07% of Gen B) ! | Gen Born time 0.00 (98.76% of Nonbo) ! | IPS excludes 0.00 ( 1.24% of Nonbo) ! | Nonbond force 0.00 ( 5.96% of Force) ! | QMMM setup 0.00 (29.41% of QMMM ) ! | QMMM list build 0.00 ( 0.55% of QMMM ) ! | QMMM prep coords 0.00 ( 4.25% of QMMM ) ! | QMMM RIJ Eqns Calc 0.00 ( 2.98% of QMMM ) ! | QMMM hcore QM-QM 0.00 (83.10% of QMMM ) ! | QMMM hcore QM-MM 0.00 (14.92% of QMMM ) ! | Other 0.00 ( 1.99% of QMMM ) ! | QMMM hcore calc 0.00 (26.27% of QMMM ) ! | QMMM fock build 0.00 (16.87% of QMMM ) ! | QMMM elec-energy cal 0.00 ( 4.26% of QMMM ) ! | QMMM full matrix dia 0.00 (35.19% of QMMM ) ! | QMMM pseudo matrix d 0.00 (10.81% of QMMM ) ! | QMMM density build 0.00 (11.64% of QMMM ) ! | Other 0.00 (21.22% of QMMM ) ! | QMMM scf 0.00 (70.20% of QMMM ) | QMMM GB energy 0.00 ( 1.24% of QMMM ) ! | Other 0.00 ( 2.29% of QMMM ) ! | QMMM energy 0.00 (33.53% of QMMM ) ! | QMMM QM-QM force 0.00 ( 7.74% of QMMM ) ! | QMMM QM-MM force 0.00 ( 3.86% of QMMM ) ! | QMMM Mulliken Chgs 0.00 (15.19% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.74% of QMMM ) ! | Other 0.00 ( 1.76% of QMMM ) ! | QMMM 0.00 (84.69% of Force) ! | Bond/Angle/Dihedral 0.00 ( 8.96% of Force) ! | Other 0.00 ( 0.39% of Force) ! | Force time 0.01 (100.0% of Runmd) ! | Runmd Time 0.01 (12.98% of Total) ! | Other 0.04 (84.99% of Total) ! | Total time 0.04 (99.61% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 14:08:44.298 on 03/09/2006 ! | Setup done at 14:08:44.322 on 03/09/2006 ! | Run done at 14:08:44.340 on 03/09/2006 ! | wallclock() was called 658 times --- 289,334 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 4.20% of Total) ! | Fast Water setup 0.00 ( 0.11% of Total) | Calc gb off-diag 0.00 (71.93% of Gen B) | Other 0.00 (28.07% of Gen B) ! | Gen Born time 0.00 (98.60% of Nonbo) ! | IPS excludes 0.00 ( 1.40% of Nonbo) ! | Nonbond force 0.00 ( 6.27% of Force) ! | QMMM setup 0.00 (31.82% of QMMM ) ! | QMMM list build 0.00 ( 0.75% of QMMM ) ! | QMMM prep coords 0.00 ( 3.52% of QMMM ) ! | QMMM RIJ Eqns Calc 0.00 ( 4.59% of QMMM ) ! | QMMM hcore QM-QM 0.00 (86.13% of QMMM ) ! | QMMM hcore QM-MM 0.00 (12.38% of QMMM ) ! | Other 0.00 ( 1.49% of QMMM ) ! | QMMM hcore calc 0.00 (25.06% of QMMM ) ! | QMMM fock build 0.00 (13.04% of QMMM ) ! | QMMM elec-energy cal 0.00 ( 3.61% of QMMM ) ! | QMMM full matrix dia 0.00 (43.47% of QMMM ) ! | QMMM pseudo matrix d 0.00 (12.72% of QMMM ) ! | QMMM density build 0.00 ( 8.59% of QMMM ) ! | Other 0.00 (18.57% of QMMM ) ! | QMMM scf 0.00 (72.20% of QMMM ) | QMMM GB energy 0.00 ( 1.24% of QMMM ) ! | Other 0.00 ( 1.49% of QMMM ) ! | QMMM energy 0.00 (43.03% of QMMM ) ! | QMMM QM-QM force 0.00 ( 9.99% of QMMM ) ! | QMMM QM-MM force 0.00 ( 4.21% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.70% of QMMM ) ! | Other 0.00 ( 1.39% of QMMM ) ! | QMMM 0.00 (83.36% of Force) ! | Bond/Angle/Dihedral 0.00 (10.23% of Force) ! | Other 0.00 ( 0.13% of Force) ! | Force time 0.00 (100.0% of Runmd) ! | Runmd Time 0.00 (34.46% of Total) ! | Other 0.00 (61.23% of Total) ! | Total time 0.01 (98.95% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 13:17:42.981 on 04/17/2007 ! | Setup done at 13:17:42.984 on 04/17/2007 ! | Run done at 13:17:42.987 on 04/17/2007 ! | wallclock() was called 628 times *** test/qmmm_DFTB/crambin_2_DFTB/crambin_md_calc_mulliken.out.save 2006-04-03 18:15:16.000000000 -0700 --- test/qmmm_DFTB/crambin_2_DFTB/crambin_md_calc_mulliken.out.save 2007-04-17 14:12:25.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:20:54 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:11:33 [-O]verwriting output File Assignments: *************** *** 167,197 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (n ) 1 (n ) /usr/local/amber9/serial/dat/slko/nn.spl ! | 2 1 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 3 1 (n ) 3 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 4 1 (n ) 4 (s ) /usr/local/amber9/serial/dat/slko/ns.spl ! | 5 1 (n ) 5 (o ) /usr/local/amber9/serial/dat/slko/no.spl ! | 6 2 (h ) 1 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 8 2 (h ) 3 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 9 2 (h ) 4 (s ) /usr/local/amber9/serial/dat/slko/hs.spl ! | 10 2 (h ) 5 (o ) /usr/local/amber9/serial/dat/slko/ho.spl ! | 11 3 (c ) 1 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 12 3 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 13 3 (c ) 3 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 14 3 (c ) 4 (s ) /usr/local/amber9/serial/dat/slko/cs.spl ! | 15 3 (c ) 5 (o ) /usr/local/amber9/serial/dat/slko/co.spl ! | 16 4 (s ) 1 (n ) /usr/local/amber9/serial/dat/slko/sn.spl ! | 17 4 (s ) 2 (h ) /usr/local/amber9/serial/dat/slko/sh.spl ! | 18 4 (s ) 3 (c ) /usr/local/amber9/serial/dat/slko/sc.spl ! | 19 4 (s ) 4 (s ) /usr/local/amber9/serial/dat/slko/ss.spl ! | 20 4 (s ) 5 (o ) /usr/local/amber9/serial/dat/slko/so.spl ! | 21 5 (o ) 1 (n ) /usr/local/amber9/serial/dat/slko/on.spl ! | 22 5 (o ) 2 (h ) /usr/local/amber9/serial/dat/slko/oh.spl ! | 23 5 (o ) 3 (c ) /usr/local/amber9/serial/dat/slko/oc.spl ! | 24 5 (o ) 4 (s ) /usr/local/amber9/serial/dat/slko/os.spl ! | 25 5 (o ) 5 (o ) /usr/local/amber9/serial/dat/slko/oo.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 167,197 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (n ) 1 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl ! | 2 1 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 3 1 (n ) 3 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 4 1 (n ) 4 (s ) /usr/local/amber9_release/amber9_new//dat/slko/ns.spl ! | 5 1 (n ) 5 (o ) /usr/local/amber9_release/amber9_new//dat/slko/no.spl ! | 6 2 (h ) 1 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 8 2 (h ) 3 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 9 2 (h ) 4 (s ) /usr/local/amber9_release/amber9_new//dat/slko/hs.spl ! | 10 2 (h ) 5 (o ) /usr/local/amber9_release/amber9_new//dat/slko/ho.spl ! | 11 3 (c ) 1 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 12 3 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 13 3 (c ) 3 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 14 3 (c ) 4 (s ) /usr/local/amber9_release/amber9_new//dat/slko/cs.spl ! | 15 3 (c ) 5 (o ) /usr/local/amber9_release/amber9_new//dat/slko/co.spl ! | 16 4 (s ) 1 (n ) /usr/local/amber9_release/amber9_new//dat/slko/sn.spl ! | 17 4 (s ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/sh.spl ! | 18 4 (s ) 3 (c ) /usr/local/amber9_release/amber9_new//dat/slko/sc.spl ! | 19 4 (s ) 4 (s ) /usr/local/amber9_release/amber9_new//dat/slko/ss.spl ! | 20 4 (s ) 5 (o ) /usr/local/amber9_release/amber9_new//dat/slko/so.spl ! | 21 5 (o ) 1 (n ) /usr/local/amber9_release/amber9_new//dat/slko/on.spl ! | 22 5 (o ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/oh.spl ! | 23 5 (o ) 3 (c ) /usr/local/amber9_release/amber9_new//dat/slko/oc.spl ! | 24 5 (o ) 4 (s ) /usr/local/amber9_release/amber9_new//dat/slko/os.spl ! | 25 5 (o ) 5 (o ) /usr/local/amber9_release/amber9_new//dat/slko/oo.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 272,278 **** DFTBESCF= -2473.3214 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.497 2 H 0.238 --- 272,314 ---- DFTBESCF= -2473.3214 ------------------------------------------------------------------------------ ! Atomic Charges for Step 1 : ! Atom Element Mulliken Charge ! 1 N -0.497 ! 2 H 0.237 ! 3 C 0.084 ! 4 H 0.061 ! 5 C -0.058 ! 6 H 0.111 ! 7 H 0.034 ! 8 S -0.154 ! 9 C 0.320 ! 10 O -0.365 ! 11 N -0.481 ! 12 H 0.197 ! 13 C 0.085 ! 14 H 0.074 ! 15 C -0.064 ! 16 H 0.040 ! 17 H 0.062 ! 18 S -0.148 ! 19 C 0.339 ! 20 O -0.342 ! 21 H 0.268 ! 22 H -0.019 ! 23 H 0.308 ! 24 H -0.089 ! Total Mulliken Charge = 0.000 ! ! NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 2.51 PRESS = 0.0 ! Etot = -3449.6831 EKtot = 4.7918 EPtot = -3454.4749 ! BOND = 17.0254 ANGLE = 75.4498 DIHED = 182.2630 ! 1-4 NB = 179.2821 1-4 EEL = 1439.3924 VDWAALS = -248.2132 ! EELEC = -2625.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2473.8905 ! ------------------------------------------------------------------------------ ! ! Atomic Charges for Step 2 : Atom Element Mulliken Charge 1 N -0.497 2 H 0.238 *************** *** 300,314 **** 24 H -0.089 Total Mulliken Charge = 0.000 ! NSTEP = 2 TIME(PS) = 0.002 TEMP(K) = 2.51 PRESS = 0.0 ! Etot = -3449.6831 EKtot = 4.7918 EPtot = -3454.4749 ! BOND = 17.0254 ANGLE = 75.4498 DIHED = 182.2630 ! 1-4 NB = 179.2821 1-4 EEL = 1439.3924 VDWAALS = -248.2132 ! EELEC = -2625.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2473.8905 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.496 2 H 0.238 --- 336,350 ---- 24 H -0.089 Total Mulliken Charge = 0.000 ! NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 7.86 PRESS = 0.0 ! Etot = -3447.6900 EKtot = 14.9974 EPtot = -3462.6873 ! BOND = 14.2893 ANGLE = 73.9451 DIHED = 181.9528 ! 1-4 NB = 178.7115 1-4 EEL = 1437.5225 VDWAALS = -250.3533 ! EELEC = -2623.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2475.1090 ------------------------------------------------------------------------------ ! Atomic Charges for Step 3 : Atom Element Mulliken Charge 1 N -0.496 2 H 0.238 *************** *** 336,350 **** 24 H -0.089 Total Mulliken Charge = 0.000 ! NSTEP = 3 TIME(PS) = 0.003 TEMP(K) = 7.86 PRESS = 0.0 ! Etot = -3447.6900 EKtot = 14.9974 EPtot = -3462.6873 ! BOND = 14.2893 ANGLE = 73.9451 DIHED = 181.9528 ! 1-4 NB = 178.7115 1-4 EEL = 1437.5225 VDWAALS = -250.3533 ! EELEC = -2623.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2475.1090 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.495 2 H 0.239 --- 372,386 ---- 24 H -0.089 Total Mulliken Charge = 0.000 ! NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 13.67 PRESS = 0.0 ! Etot = -3456.2592 EKtot = 26.0780 EPtot = -3482.3372 ! BOND = 13.3932 ANGLE = 72.0977 DIHED = 181.5037 ! 1-4 NB = 177.8948 1-4 EEL = 1434.6795 VDWAALS = -253.5142 ! EELEC = -2632.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2475.9901 ------------------------------------------------------------------------------ ! Atomic Charges for Step 4 : Atom Element Mulliken Charge 1 N -0.495 2 H 0.239 *************** *** 372,386 **** 24 H -0.090 Total Mulliken Charge = 0.000 ! NSTEP = 4 TIME(PS) = 0.004 TEMP(K) = 13.67 PRESS = 0.0 ! Etot = -3456.2592 EKtot = 26.0780 EPtot = -3482.3372 ! BOND = 13.3932 ANGLE = 72.0977 DIHED = 181.5037 ! 1-4 NB = 177.8948 1-4 EEL = 1434.6795 VDWAALS = -253.5142 ! EELEC = -2632.4018 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2475.9901 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.493 2 H 0.239 --- 408,422 ---- 24 H -0.090 Total Mulliken Charge = 0.000 ! NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 18.86 PRESS = 0.0 ! Etot = -3451.7421 EKtot = 35.9847 EPtot = -3487.7268 ! BOND = 15.0446 ANGLE = 70.5877 DIHED = 180.9883 ! 1-4 NB = 176.9616 1-4 EEL = 1431.1168 VDWAALS = -257.3902 ! EELEC = -2628.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2476.5792 ------------------------------------------------------------------------------ ! Atomic Charges for Step 5 : Atom Element Mulliken Charge 1 N -0.493 2 H 0.239 *************** *** 408,422 **** 24 H -0.090 Total Mulliken Charge = 0.000 ! NSTEP = 5 TIME(PS) = 0.005 TEMP(K) = 18.86 PRESS = 0.0 ! Etot = -3451.7421 EKtot = 35.9847 EPtot = -3487.7268 ! BOND = 15.0446 ANGLE = 70.5877 DIHED = 180.9883 ! 1-4 NB = 176.9616 1-4 EEL = 1431.1168 VDWAALS = -257.3902 ! EELEC = -2628.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2476.5792 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.489 2 H 0.239 --- 444,458 ---- 24 H -0.090 Total Mulliken Charge = 0.000 ! NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 24.03 PRESS = 0.0 ! Etot = -3445.9008 EKtot = 45.8498 EPtot = -3491.7507 ! BOND = 16.9832 ANGLE = 70.0582 DIHED = 180.4948 ! 1-4 NB = 176.0352 1-4 EEL = 1427.0932 VDWAALS = -261.7277 ! EELEC = -2623.3498 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2477.3377 ------------------------------------------------------------------------------ ! Atomic Charges for Step 6 : Atom Element Mulliken Charge 1 N -0.489 2 H 0.239 *************** *** 444,458 **** 24 H -0.090 Total Mulliken Charge = 0.000 ! NSTEP = 6 TIME(PS) = 0.006 TEMP(K) = 24.03 PRESS = 0.0 ! Etot = -3445.9008 EKtot = 45.8498 EPtot = -3491.7507 ! BOND = 16.9832 ANGLE = 70.0582 DIHED = 180.4948 ! 1-4 NB = 176.0352 1-4 EEL = 1427.0932 VDWAALS = -261.7277 ! EELEC = -2623.3498 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2477.3377 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.484 2 H 0.238 --- 480,494 ---- 24 H -0.090 Total Mulliken Charge = 0.000 ! NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 29.87 PRESS = 0.0 ! Etot = -3463.3265 EKtot = 56.9884 EPtot = -3520.3150 ! BOND = 16.7160 ANGLE = 70.9422 DIHED = 180.1177 ! 1-4 NB = 175.2038 1-4 EEL = 1422.8237 VDWAALS = -266.3218 ! EELEC = -2641.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2478.2166 ------------------------------------------------------------------------------ ! Atomic Charges for Step 7 : Atom Element Mulliken Charge 1 N -0.484 2 H 0.238 *************** *** 480,494 **** 24 H -0.090 Total Mulliken Charge = 0.000 ! NSTEP = 7 TIME(PS) = 0.007 TEMP(K) = 29.87 PRESS = 0.0 ! Etot = -3463.3265 EKtot = 56.9884 EPtot = -3520.3150 ! BOND = 16.7160 ANGLE = 70.9422 DIHED = 180.1177 ! 1-4 NB = 175.2038 1-4 EEL = 1422.8237 VDWAALS = -266.3218 ! EELEC = -2641.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2478.2166 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.479 2 H 0.238 --- 516,530 ---- 24 H -0.090 Total Mulliken Charge = 0.000 ! NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 35.69 PRESS = 0.0 ! Etot = -3465.0175 EKtot = 68.0774 EPtot = -3533.0949 ! BOND = 14.4670 ANGLE = 73.3507 DIHED = 179.9486 ! 1-4 NB = 174.5023 1-4 EEL = 1418.4337 VDWAALS = -271.0009 ! EELEC = -2644.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2478.6285 ------------------------------------------------------------------------------ ! Atomic Charges for Step 8 : Atom Element Mulliken Charge 1 N -0.479 2 H 0.238 *************** *** 516,530 **** 24 H -0.089 Total Mulliken Charge = 0.000 ! NSTEP = 8 TIME(PS) = 0.008 TEMP(K) = 35.69 PRESS = 0.0 ! Etot = -3465.0175 EKtot = 68.0774 EPtot = -3533.0949 ! BOND = 14.4670 ANGLE = 73.3507 DIHED = 179.9486 ! 1-4 NB = 174.5023 1-4 EEL = 1418.4337 VDWAALS = -271.0009 ! EELEC = -2644.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2478.6285 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.474 2 H 0.237 --- 552,566 ---- 24 H -0.089 Total Mulliken Charge = 0.000 ! NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 39.97 PRESS = 0.0 ! Etot = -3455.4531 EKtot = 76.2541 EPtot = -3531.7071 ! BOND = 12.9023 ANGLE = 77.0212 DIHED = 180.0691 ! 1-4 NB = 173.9076 1-4 EEL = 1413.9688 VDWAALS = -275.6199 ! EELEC = -2635.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2478.2316 ------------------------------------------------------------------------------ ! Atomic Charges for Step 9 : Atom Element Mulliken Charge 1 N -0.474 2 H 0.237 *************** *** 552,566 **** 24 H -0.089 Total Mulliken Charge = 0.000 ! NSTEP = 9 TIME(PS) = 0.009 TEMP(K) = 39.97 PRESS = 0.0 ! Etot = -3455.4531 EKtot = 76.2541 EPtot = -3531.7071 ! BOND = 12.9023 ANGLE = 77.0212 DIHED = 180.0691 ! 1-4 NB = 173.9076 1-4 EEL = 1413.9688 VDWAALS = -275.6199 ! EELEC = -2635.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2478.2316 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.470 2 H 0.237 --- 588,602 ---- 24 H -0.089 Total Mulliken Charge = 0.000 ! NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 42.18 PRESS = 0.0 ! Etot = -3445.5332 EKtot = 80.4686 EPtot = -3526.0018 ! BOND = 14.0853 ANGLE = 81.3547 DIHED = 180.5432 ! 1-4 NB = 173.3468 1-4 EEL = 1409.4298 VDWAALS = -280.0634 ! EELEC = -2627.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2477.6350 ------------------------------------------------------------------------------ ! Atomic Charges for Step 10 : Atom Element Mulliken Charge 1 N -0.470 2 H 0.237 *************** *** 588,602 **** 24 H -0.089 Total Mulliken Charge = 0.000 ! NSTEP = 10 TIME(PS) = 0.010 TEMP(K) = 42.18 PRESS = 0.0 ! Etot = -3445.5332 EKtot = 80.4686 EPtot = -3526.0018 ! BOND = 14.0853 ANGLE = 81.3547 DIHED = 180.5432 ! 1-4 NB = 173.3468 1-4 EEL = 1409.4298 VDWAALS = -280.0634 ! EELEC = -2627.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2477.6350 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.467 2 H 0.237 --- 624,638 ---- 24 H -0.089 Total Mulliken Charge = 0.000 ! NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 43.33 PRESS = 0.0 ! Etot = -3440.4103 EKtot = 82.6654 EPtot = -3523.0757 ! BOND = 17.2449 ANGLE = 85.5515 DIHED = 181.4093 ! 1-4 NB = 172.7192 1-4 EEL = 1404.8203 VDWAALS = -284.2430 ! EELEC = -2623.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2477.5019 ------------------------------------------------------------------------------ ! Atomic Charges for Step 11 : Atom Element Mulliken Charge 1 N -0.467 2 H 0.237 *************** *** 624,638 **** 24 H -0.090 Total Mulliken Charge = 0.000 ! NSTEP = 11 TIME(PS) = 0.011 TEMP(K) = 43.33 PRESS = 0.0 ! Etot = -3440.4103 EKtot = 82.6654 EPtot = -3523.0757 ! BOND = 17.2449 ANGLE = 85.5515 DIHED = 181.4093 ! 1-4 NB = 172.7192 1-4 EEL = 1404.8203 VDWAALS = -284.2430 ! EELEC = -2623.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2477.5019 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.467 2 H 0.237 --- 660,674 ---- 24 H -0.090 Total Mulliken Charge = 0.000 ! NSTEP = 12 TIME(PS) = 0.012 TEMP(K) = 44.96 PRESS = 0.0 ! Etot = -3451.0906 EKtot = 85.7647 EPtot = -3536.8554 ! BOND = 19.8228 ANGLE = 88.8158 DIHED = 182.6758 ! 1-4 NB = 171.9285 1-4 EEL = 1400.1874 VDWAALS = -288.0853 ! EELEC = -2634.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2477.6559 ------------------------------------------------------------------------------ ! Atomic Charges for Step 12 : Atom Element Mulliken Charge 1 N -0.467 2 H 0.237 *************** *** 660,674 **** 24 H -0.091 Total Mulliken Charge = 0.000 ! NSTEP = 12 TIME(PS) = 0.012 TEMP(K) = 44.96 PRESS = 0.0 ! Etot = -3451.0906 EKtot = 85.7647 EPtot = -3536.8554 ! BOND = 19.8228 ANGLE = 88.8158 DIHED = 182.6758 ! 1-4 NB = 171.9285 1-4 EEL = 1400.1874 VDWAALS = -288.0853 ! EELEC = -2634.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2477.6559 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.467 2 H 0.237 --- 696,710 ---- 24 H -0.091 Total Mulliken Charge = 0.000 ! NSTEP = 13 TIME(PS) = 0.013 TEMP(K) = 47.85 PRESS = 0.0 ! Etot = -3474.4112 EKtot = 91.2799 EPtot = -3565.6911 ! BOND = 20.4428 ANGLE = 90.5874 DIHED = 184.3248 ! 1-4 NB = 170.9158 1-4 EEL = 1395.6402 VDWAALS = -291.5224 ! EELEC = -2658.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2477.7767 ------------------------------------------------------------------------------ ! Atomic Charges for Step 13 : Atom Element Mulliken Charge 1 N -0.467 2 H 0.237 *************** *** 696,710 **** 24 H -0.092 Total Mulliken Charge = 0.000 ! NSTEP = 13 TIME(PS) = 0.013 TEMP(K) = 47.85 PRESS = 0.0 ! Etot = -3474.4112 EKtot = 91.2799 EPtot = -3565.6911 ! BOND = 20.4428 ANGLE = 90.5874 DIHED = 184.3248 ! 1-4 NB = 170.9158 1-4 EEL = 1395.6402 VDWAALS = -291.5224 ! EELEC = -2658.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2477.7767 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.469 2 H 0.237 --- 732,746 ---- 24 H -0.092 Total Mulliken Charge = 0.000 ! NSTEP = 14 TIME(PS) = 0.014 TEMP(K) = 51.58 PRESS = 0.0 ! Etot = -3476.6948 EKtot = 98.3922 EPtot = -3575.0869 ! BOND = 20.4038 ANGLE = 90.7032 DIHED = 186.3178 ! 1-4 NB = 169.6802 1-4 EEL = 1391.3322 VDWAALS = -294.4995 ! EELEC = -2660.8569 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2478.1677 ------------------------------------------------------------------------------ ! Atomic Charges for Step 14 : Atom Element Mulliken Charge 1 N -0.469 2 H 0.237 *************** *** 732,746 **** 24 H -0.093 Total Mulliken Charge = 0.000 ! NSTEP = 14 TIME(PS) = 0.014 TEMP(K) = 51.58 PRESS = 0.0 ! Etot = -3476.6948 EKtot = 98.3922 EPtot = -3575.0869 ! BOND = 20.4038 ANGLE = 90.7032 DIHED = 186.3178 ! 1-4 NB = 169.6802 1-4 EEL = 1391.3322 VDWAALS = -294.4995 ! EELEC = -2660.8569 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2478.1677 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.471 2 H 0.237 --- 768,782 ---- 24 H -0.093 Total Mulliken Charge = 0.000 ! NSTEP = 15 TIME(PS) = 0.015 TEMP(K) = 54.99 PRESS = 0.0 ! Etot = -3472.1192 EKtot = 104.8977 EPtot = -3577.0169 ! BOND = 22.1014 ANGLE = 89.4225 DIHED = 188.6004 ! 1-4 NB = 168.2777 1-4 EEL = 1387.4242 VDWAALS = -296.9917 ! EELEC = -2656.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2479.1711 ------------------------------------------------------------------------------ ! Atomic Charges for Step 15 : Atom Element Mulliken Charge 1 N -0.471 2 H 0.237 *************** *** 768,782 **** 24 H -0.094 Total Mulliken Charge = 0.000 ! NSTEP = 15 TIME(PS) = 0.015 TEMP(K) = 54.99 PRESS = 0.0 ! Etot = -3472.1192 EKtot = 104.8977 EPtot = -3577.0169 ! BOND = 22.1014 ANGLE = 89.4225 DIHED = 188.6004 ! 1-4 NB = 168.2777 1-4 EEL = 1387.4242 VDWAALS = -296.9917 ! EELEC = -2656.6802 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2479.1711 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.474 2 H 0.237 --- 804,818 ---- 24 H -0.094 Total Mulliken Charge = 0.000 ! NSTEP = 16 TIME(PS) = 0.016 TEMP(K) = 57.29 PRESS = 0.0 ! Etot = -3485.6965 EKtot = 109.2861 EPtot = -3594.9827 ! BOND = 26.2206 ANGLE = 87.3123 DIHED = 191.1084 ! 1-4 NB = 166.7997 1-4 EEL = 1384.0330 VDWAALS = -299.0181 ! EELEC = -2670.9924 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2480.4463 ------------------------------------------------------------------------------ ! Atomic Charges for Step 16 : Atom Element Mulliken Charge 1 N -0.474 2 H 0.237 *************** *** 804,818 **** 24 H -0.095 Total Mulliken Charge = 0.000 ! NSTEP = 16 TIME(PS) = 0.016 TEMP(K) = 57.29 PRESS = 0.0 ! Etot = -3485.6965 EKtot = 109.2861 EPtot = -3594.9827 ! BOND = 26.2206 ANGLE = 87.3123 DIHED = 191.1084 ! 1-4 NB = 166.7997 1-4 EEL = 1384.0330 VDWAALS = -299.0181 ! EELEC = -2670.9924 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2480.4463 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.476 2 H 0.236 --- 840,854 ---- 24 H -0.095 Total Mulliken Charge = 0.000 ! NSTEP = 17 TIME(PS) = 0.017 TEMP(K) = 58.71 PRESS = 0.0 ! Etot = -3486.3210 EKtot = 112.0092 EPtot = -3598.3302 ! BOND = 30.8062 ANGLE = 85.0429 DIHED = 193.7688 ! 1-4 NB = 165.3409 1-4 EEL = 1381.1850 VDWAALS = -300.6343 ! EELEC = -2672.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2481.2109 ------------------------------------------------------------------------------ ! Atomic Charges for Step 17 : Atom Element Mulliken Charge 1 N -0.476 2 H 0.236 *************** *** 840,854 **** 24 H -0.095 Total Mulliken Charge = 0.000 ! NSTEP = 17 TIME(PS) = 0.017 TEMP(K) = 58.71 PRESS = 0.0 ! Etot = -3486.3210 EKtot = 112.0092 EPtot = -3598.3302 ! BOND = 30.8062 ANGLE = 85.0429 DIHED = 193.7688 ! 1-4 NB = 165.3409 1-4 EEL = 1381.1850 VDWAALS = -300.6343 ! EELEC = -2672.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2481.2109 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.478 2 H 0.236 --- 876,890 ---- 24 H -0.095 Total Mulliken Charge = 0.000 ! NSTEP = 18 TIME(PS) = 0.018 TEMP(K) = 60.16 PRESS = 0.0 ! Etot = -3495.0511 EKtot = 114.7753 EPtot = -3609.8264 ! BOND = 33.1838 ANGLE = 83.1848 DIHED = 196.5015 ! 1-4 NB = 163.9709 1-4 EEL = 1378.8079 VDWAALS = -301.9213 ! EELEC = -2682.4570 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2481.0970 ------------------------------------------------------------------------------ ! Atomic Charges for Step 18 : Atom Element Mulliken Charge 1 N -0.478 2 H 0.236 *************** *** 876,890 **** 24 H -0.095 Total Mulliken Charge = 0.000 ! NSTEP = 18 TIME(PS) = 0.018 TEMP(K) = 60.16 PRESS = 0.0 ! Etot = -3495.0511 EKtot = 114.7753 EPtot = -3609.8264 ! BOND = 33.1838 ANGLE = 83.1848 DIHED = 196.5015 ! 1-4 NB = 163.9709 1-4 EEL = 1378.8079 VDWAALS = -301.9213 ! EELEC = -2682.4570 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2481.0970 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.480 2 H 0.235 --- 912,926 ---- 24 H -0.095 Total Mulliken Charge = 0.000 ! NSTEP = 19 TIME(PS) = 0.019 TEMP(K) = 62.21 PRESS = 0.0 ! Etot = -3486.0725 EKtot = 118.6717 EPtot = -3604.7442 ! BOND = 32.6065 ANGLE = 82.0953 DIHED = 199.2195 ! 1-4 NB = 162.7181 1-4 EEL = 1376.7439 VDWAALS = -302.9644 ! EELEC = -2674.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2480.7661 ------------------------------------------------------------------------------ ! Atomic Charges for Step 19 : Atom Element Mulliken Charge 1 N -0.480 2 H 0.235 *************** *** 912,926 **** 24 H -0.095 Total Mulliken Charge = 0.000 ! NSTEP = 19 TIME(PS) = 0.019 TEMP(K) = 62.21 PRESS = 0.0 ! Etot = -3486.0725 EKtot = 118.6717 EPtot = -3604.7442 ! BOND = 32.6065 ANGLE = 82.0953 DIHED = 199.2195 ! 1-4 NB = 162.7181 1-4 EEL = 1376.7439 VDWAALS = -302.9644 ! EELEC = -2674.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2480.7661 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge 1 N -0.482 2 H 0.235 --- 948,962 ---- 24 H -0.095 Total Mulliken Charge = 0.000 ! NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 64.37 PRESS = 0.0 ! Etot = -3473.8493 EKtot = 122.8009 EPtot = -3596.6502 ! BOND = 30.8156 ANGLE = 81.8978 DIHED = 201.8349 ! 1-4 NB = 161.5665 1-4 EEL = 1374.7956 VDWAALS = -303.8431 ! EELEC = -2662.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 ! DFTBESCF= -2480.9175 ------------------------------------------------------------------------------ ! Atomic Charges for Step 20 : Atom Element Mulliken Charge 1 N -0.482 2 H 0.235 *************** *** 948,962 **** 24 H -0.095 Total Mulliken Charge = 0.000 - NSTEP = 20 TIME(PS) = 0.020 TEMP(K) = 64.37 PRESS = 0.0 - Etot = -3473.8493 EKtot = 122.8009 EPtot = -3596.6502 - BOND = 30.8156 ANGLE = 81.8978 DIHED = 201.8349 - 1-4 NB = 161.5665 1-4 EEL = 1374.7956 VDWAALS = -303.8431 - EELEC = -2662.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 - DFTBESCF= -2480.9175 - ------------------------------------------------------------------------------ - - A V E R A G E S O V E R 20 S T E P S --- 984,989 ---- *************** *** 985,1023 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.02% of Total) ! | Build the list 0.01 (93.79% of List ) ! | Other 0.00 ( 6.21% of List ) ! | List time 0.01 ( 5.43% of Nonbo) ! | Short_ene time 0.19 (99.58% of Direc) ! | Other 0.00 ( 0.42% of Direc) ! | Direct Ewald time 0.19 (98.33% of Ewald) ! | Force Adjust 0.00 ( 1.55% of Ewald) ! | Virial junk 0.00 ( 0.03% of Ewald) ! | Start sycnronization 0.00 ( 0.02% of Ewald) ! | Other 0.00 ( 0.08% of Ewald) ! | Ewald time 0.20 (94.52% of Nonbo) | IPS excludes 0.00 ( 0.01% of Nonbo) ! | Other 0.00 ( 0.04% of Nonbo) ! | Nonbond force 0.21 ( 1.37% of Force) ! | QMMM setup 0.18 ( 1.19% of QMMM ) ! | QMMM list build 0.00 ( 0.01% of QMMM ) ! | QMMM scf 14.80 (100.0% of QMMM ) ! | QMMM energy 14.80 (98.74% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.01% of QMMM ) ! | QMMM Mulliken Chgs 0.01 ( 0.05% of QMMM ) ! | QMMM 14.99 (98.50% of Force) ! | Bond/Angle/Dihedral 0.02 ( 0.13% of Force) ! | Force time 15.22 (99.56% of Runmd) ! | Verlet update time 0.06 ( 0.41% of Runmd) ! | Other 0.00 ( 0.03% of Runmd) ! | Runmd Time 15.28 (99.80% of Total) ! | Other 0.03 ( 0.18% of Total) ! | Total time 15.31 (100.0% of ALL ) | Highest rstack allocated: 2400 | Highest istack allocated: 480 ! | Job began at 10:20:54.717 on 03/13/2006 ! | Setup done at 10:20:54.747 on 03/13/2006 ! | Run done at 10:21:10.031 on 03/13/2006 ! | wallclock() was called 1138 times --- 1012,1055 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.11% of Total) ! | Build the list 0.01 (95.22% of List ) ! | Other 0.00 ( 4.78% of List ) ! | List time 0.01 ( 3.81% of Nonbo) ! | Short_ene time 0.21 (99.80% of Direc) ! | Other 0.00 ( 0.20% of Direc) ! | Direct Ewald time 0.21 (98.45% of Ewald) ! | Force Adjust 0.00 ( 1.50% of Ewald) ! | Virial junk 0.00 ( 0.01% of Ewald) ! | Start sycnronization 0.00 ( 0.01% of Ewald) ! | Other 0.00 ( 0.03% of Ewald) ! | Ewald time 0.21 (96.16% of Nonbo) | IPS excludes 0.00 ( 0.01% of Nonbo) ! | Other 0.00 ( 0.02% of Nonbo) ! | Nonbond force 0.22 (17.78% of Force) ! | QMMM setup 0.12 (11.98% of QMMM ) ! | QMMM list build 0.00 ( 0.08% of QMMM ) ! | QMMM prep coords 0.00 ( 0.03% of QMMM ) ! | QMMM scf 0.88 (100.0% of QMMM ) ! | Other 0.00 ( 0.02% of QMMM ) ! | QMMM energy 0.89 (87.85% of QMMM ) ! | QMMM QM-QM force 0.00 ( 0.01% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.03% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.02% of QMMM ) ! | Other 0.00 ( 0.01% of QMMM ) ! | QMMM 1.01 (80.68% of Force) ! | Bond/Angle/Dihedral 0.02 ( 1.53% of Force) ! | Other 0.00 ( 0.01% of Force) ! | Force time 1.25 (98.99% of Runmd) ! | Verlet update time 0.01 ( 0.96% of Runmd) ! | Other 0.00 ( 0.05% of Runmd) ! | Runmd Time 1.26 (98.62% of Total) ! | Other 0.02 ( 1.27% of Total) ! | Total time 1.28 (100.0% of ALL ) | Highest rstack allocated: 2400 | Highest istack allocated: 480 ! | Job began at 14:11:33.933 on 04/17/2007 ! | Setup done at 14:11:33.951 on 04/17/2007 ! | Run done at 14:11:35.213 on 04/17/2007 ! | wallclock() was called 1100 times *** test/qmmm_DFTB/crambin_DFTB/crambin_md_hot_start.out.save 2006-04-03 18:15:18.000000000 -0700 --- test/qmmm_DFTB/crambin_DFTB/crambin_md_hot_start.out.save 2007-04-17 14:11:56.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:40:44 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:11:24 [-O]verwriting output File Assignments: *************** *** 141,147 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 0.916 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- QMMM: Link Atom Information --- 141,147 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 0.916 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- QMMM: Link Atom Information *************** *** 168,189 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 1 (c ) 4 (o ) /usr/local/amber9/serial/dat/slko/co.spl ! | 5 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 6 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 7 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 8 2 (h ) 4 (o ) /usr/local/amber9/serial/dat/slko/ho.spl ! | 9 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 10 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 11 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl ! | 12 3 (n ) 4 (o ) /usr/local/amber9/serial/dat/slko/no.spl ! | 13 4 (o ) 1 (c ) /usr/local/amber9/serial/dat/slko/oc.spl ! | 14 4 (o ) 2 (h ) /usr/local/amber9/serial/dat/slko/oh.spl ! | 15 4 (o ) 3 (n ) /usr/local/amber9/serial/dat/slko/on.spl ! | 16 4 (o ) 4 (o ) /usr/local/amber9/serial/dat/slko/oo.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 168,189 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 1 (c ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/co.spl ! | 5 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 6 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 7 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 8 2 (h ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/ho.spl ! | 9 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 10 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 11 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl ! | 12 3 (n ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/no.spl ! | 13 4 (o ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/oc.spl ! | 14 4 (o ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/oh.spl ! | 15 4 (o ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/on.spl ! | 16 4 (o ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/oo.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 393,420 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.01% of Total) ! | Calc gb off-diag 0.08 (97.98% of Gen B) ! | Other 0.00 ( 2.02% of Gen B) ! | Gen Born time 0.08 (100.0% of Nonbo) | IPS excludes 0.00 ( 0.01% of Nonbo) ! | Nonbond force 0.08 ( 0.31% of Force) ! | QMMM setup 0.11 ( 0.41% of QMMM ) ! | QMMM scf 25.74 (100.0% of QMMM ) ! | QMMM GB energy 0.00 ( 0.01% of QMMM ) ! | QMMM energy 25.74 (99.58% of QMMM ) ! | QMMM 25.85 (99.66% of Force) ! | Bond/Angle/Dihedral 0.01 ( 0.03% of Force) ! | Force time 25.94 (99.90% of Runmd) ! | Verlet update time 0.02 ( 0.09% of Runmd) ! | Other 0.00 ( 0.01% of Runmd) ! | Runmd Time 25.97 (99.88% of Total) ! | Other 0.03 ( 0.11% of Total) ! | Total time 26.00 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 10:40:44.457 on 03/13/2006 ! | Setup done at 10:40:44.489 on 03/13/2006 ! | Run done at 10:41:10.457 on 03/13/2006 | wallclock() was called 294 times --- 393,422 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.06% of Total) ! | Calc gb off-diag 0.06 (97.74% of Gen B) ! | Other 0.00 ( 2.26% of Gen B) ! | Gen Born time 0.06 (100.0% of Nonbo) | IPS excludes 0.00 ( 0.01% of Nonbo) ! | Nonbond force 0.06 ( 2.11% of Force) ! | QMMM setup 0.07 ( 2.70% of QMMM ) ! | QMMM list build 0.00 ( 0.02% of QMMM ) ! | QMMM prep coords 0.00 ( 0.01% of QMMM ) ! | QMMM scf 2.62 (100.0% of QMMM ) ! | QMMM GB energy 0.00 ( 0.05% of QMMM ) ! | Other 0.00 ( 0.01% of QMMM ) ! | QMMM energy 2.62 (97.26% of QMMM ) ! | QMMM 2.70 (97.68% of Force) ! | Bond/Angle/Dihedral 0.01 ( 0.22% of Force) ! | Force time 2.76 (99.35% of Runmd) ! | Verlet update time 0.02 ( 0.65% of Runmd) ! | Runmd Time 2.78 (99.27% of Total) ! | Other 0.02 ( 0.67% of Total) ! | Total time 2.80 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 14:11:24.852 on 04/17/2007 ! | Setup done at 14:11:24.873 on 04/17/2007 ! | Run done at 14:11:27.650 on 04/17/2007 | wallclock() was called 294 times *** test/qmmm_DFTB/crambin_DFTB/crambin_md.out.save 2006-04-03 18:15:18.000000000 -0700 --- test/qmmm_DFTB/crambin_DFTB/crambin_md.out.save 2007-04-17 14:11:46.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:39:05 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:11:27 [-O]verwriting output File Assignments: *************** *** 136,142 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 0.916 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- QMMM: Link Atom Information --- 136,142 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 0.916 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- QMMM: Link Atom Information *************** *** 163,184 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 1 (c ) 4 (o ) /usr/local/amber9/serial/dat/slko/co.spl ! | 5 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 6 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 7 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 8 2 (h ) 4 (o ) /usr/local/amber9/serial/dat/slko/ho.spl ! | 9 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 10 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 11 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl ! | 12 3 (n ) 4 (o ) /usr/local/amber9/serial/dat/slko/no.spl ! | 13 4 (o ) 1 (c ) /usr/local/amber9/serial/dat/slko/oc.spl ! | 14 4 (o ) 2 (h ) /usr/local/amber9/serial/dat/slko/oh.spl ! | 15 4 (o ) 3 (n ) /usr/local/amber9/serial/dat/slko/on.spl ! | 16 4 (o ) 4 (o ) /usr/local/amber9/serial/dat/slko/oo.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 163,184 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 1 (c ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/co.spl ! | 5 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 6 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 7 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 8 2 (h ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/ho.spl ! | 9 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 10 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 11 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl ! | 12 3 (n ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/no.spl ! | 13 4 (o ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/oc.spl ! | 14 4 (o ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/oh.spl ! | 15 4 (o ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/on.spl ! | 16 4 (o ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/oo.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 389,415 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.01% of Total) ! | Calc gb off-diag 0.03 (96.41% of Gen B) ! | Other 0.00 ( 3.59% of Gen B) | Gen Born time 0.03 (100.0% of Nonbo) ! | IPS excludes 0.00 ( 0.02% of Nonbo) ! | Nonbond force 0.03 ( 0.13% of Force) ! | QMMM setup 0.10 ( 0.40% of QMMM ) ! | QMMM scf 26.33 (100.0% of QMMM ) ! | QMMM energy 26.33 (99.60% of QMMM ) ! | QMMM 26.44 (99.84% of Force) ! | Bond/Angle/Dihedral 0.01 ( 0.02% of Force) ! | Force time 26.48 (99.87% of Runmd) ! | Verlet update time 0.03 ( 0.12% of Runmd) ! | Other 0.00 ( 0.01% of Runmd) ! | Runmd Time 26.51 (99.88% of Total) ! | Other 0.03 ( 0.11% of Total) ! | Total time 26.54 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 10:39:05.828 on 03/13/2006 ! | Setup done at 10:39:05.859 on 03/13/2006 ! | Run done at 10:39:32.373 on 03/13/2006 | wallclock() was called 294 times --- 389,418 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.05% of Total) ! | Calc gb off-diag 0.03 (96.67% of Gen B) ! | Other 0.00 ( 3.33% of Gen B) | Gen Born time 0.03 (100.0% of Nonbo) ! | IPS excludes 0.00 ( 0.01% of Nonbo) ! | Nonbond force 0.03 ( 0.94% of Force) ! | QMMM setup 0.07 ( 2.64% of QMMM ) ! | QMMM list build 0.00 ( 0.04% of QMMM ) ! | QMMM prep coords 0.00 ( 0.01% of QMMM ) ! | QMMM scf 2.70 (100.0% of QMMM ) ! | QMMM GB energy 0.00 ( 0.03% of QMMM ) ! | Other 0.00 ( 0.01% of QMMM ) ! | QMMM energy 2.70 (97.30% of QMMM ) ! | QMMM 2.77 (98.84% of Force) ! | Bond/Angle/Dihedral 0.01 ( 0.21% of Force) ! | Force time 2.80 (98.97% of Runmd) ! | Verlet update time 0.03 ( 1.03% of Runmd) ! | Runmd Time 2.83 (99.30% of Total) ! | Other 0.02 ( 0.65% of Total) ! | Total time 2.85 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 14:11:27.782 on 04/17/2007 ! | Setup done at 14:11:27.802 on 04/17/2007 ! | Run done at 14:11:30.635 on 04/17/2007 | wallclock() was called 294 times *** test/qmmm_DFTB/crambin_DFTB/crambin.out.save 2006-04-03 18:15:18.000000000 -0700 --- test/qmmm_DFTB/crambin_DFTB/crambin.out.save 2007-04-17 14:11:40.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:24:11 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:11:22 [-O]verwriting output File Assignments: *************** *** 136,142 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 0.916 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- QMMM: Link Atom Information --- 136,142 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 0.916 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- QMMM: Link Atom Information *************** *** 163,184 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 1 (c ) 4 (o ) /usr/local/amber9/serial/dat/slko/co.spl ! | 5 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 6 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 7 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 8 2 (h ) 4 (o ) /usr/local/amber9/serial/dat/slko/ho.spl ! | 9 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 10 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 11 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl ! | 12 3 (n ) 4 (o ) /usr/local/amber9/serial/dat/slko/no.spl ! | 13 4 (o ) 1 (c ) /usr/local/amber9/serial/dat/slko/oc.spl ! | 14 4 (o ) 2 (h ) /usr/local/amber9/serial/dat/slko/oh.spl ! | 15 4 (o ) 3 (n ) /usr/local/amber9/serial/dat/slko/on.spl ! | 16 4 (o ) 4 (o ) /usr/local/amber9/serial/dat/slko/oo.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 163,184 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 1 (c ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/co.spl ! | 5 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 6 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 7 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 8 2 (h ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/ho.spl ! | 9 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 10 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 11 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl ! | 12 3 (n ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/no.spl ! | 13 4 (o ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/oc.spl ! | 14 4 (o ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/oh.spl ! | 15 4 (o ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/on.spl ! | 16 4 (o ) 4 (o ) /usr/local/amber9_release/amber9_new//dat/slko/oo.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 371,395 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.01% of Total) ! | Calc gb off-diag 0.03 (96.41% of Gen B) ! | Other 0.00 ( 3.59% of Gen B) ! | Gen Born time 0.03 (100.0% of Nonbo) ! | IPS excludes 0.00 ( 0.02% of Nonbo) ! | Nonbond force 0.03 ( 0.14% of Force) ! | QMMM setup 0.11 ( 0.54% of QMMM ) ! | QMMM scf 20.34 (100.0% of QMMM ) ! | QMMM energy 20.34 (99.45% of QMMM ) ! | QMMM 20.45 (99.83% of Force) ! | Bond/Angle/Dihedral 0.01 ( 0.03% of Force) ! | Force time 20.49 (100.0% of Runmd) ! | Runmd Time 20.49 (99.69% of Total) ! | Other 0.06 ( 0.29% of Total) ! | Total time 20.55 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 10:24:11.991 on 03/13/2006 ! | Setup done at 10:24:12.034 on 03/13/2006 ! | Run done at 10:24:32.541 on 03/13/2006 | wallclock() was called 228 times --- 371,399 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.06% of Total) ! | Calc gb off-diag 0.02 (96.75% of Gen B) ! | Other 0.00 ( 3.25% of Gen B) ! | Gen Born time 0.02 (100.0% of Nonbo) ! | IPS excludes 0.00 ( 0.01% of Nonbo) ! | Nonbond force 0.02 ( 1.03% of Force) ! | QMMM setup 0.07 ( 3.39% of QMMM ) ! | QMMM list build 0.00 ( 0.05% of QMMM ) ! | QMMM prep coords 0.00 ( 0.01% of QMMM ) ! | QMMM scf 2.02 (100.0% of QMMM ) ! | QMMM GB energy 0.00 ( 0.03% of QMMM ) ! | Other 0.00 ( 0.02% of QMMM ) ! | QMMM energy 2.02 (96.55% of QMMM ) ! | QMMM 2.09 (98.73% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.23% of Force) ! | Force time 2.12 (100.0% of Runmd) ! | Runmd Time 2.12 (98.94% of Total) ! | Other 0.02 ( 0.99% of Total) ! | Total time 2.14 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 14:11:22.575 on 04/17/2007 ! | Setup done at 14:11:22.595 on 04/17/2007 ! | Run done at 14:11:24.720 on 04/17/2007 | wallclock() was called 228 times *** test/qmmm_DFTB/lysine_DFTB_calc_mulliken/lysine_md.out.save 2006-04-03 18:15:22.000000000 -0700 --- test/qmmm_DFTB/lysine_DFTB_calc_mulliken/lysine_md.out.save 2007-04-17 14:11:08.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:43:30 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:10:32 [-O]verwriting output File Assignments: *************** *** 151,160 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 4 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 151,160 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 4 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 207,219 **** DFTBESCF= -437.1852 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge ! 1 C -0.323 ! 2 H 0.092 ! 3 H 0.100 ! 4 H 0.114 ! 5 H 0.017 Total Mulliken Charge = 0.000 NSTEP = 2 TIME(PS) = 0.402 TEMP(K) = 358.98 PRESS = 0.0 --- 207,219 ---- DFTBESCF= -437.1852 ------------------------------------------------------------------------------ ! Atomic Charges for Step 1 : Atom Element Mulliken Charge ! 1 C -0.328 ! 2 H 0.095 ! 3 H 0.102 ! 4 H 0.116 ! 5 H 0.014 Total Mulliken Charge = 0.000 NSTEP = 2 TIME(PS) = 0.402 TEMP(K) = 358.98 PRESS = 0.0 *************** *** 224,236 **** DFTBESCF= -438.1630 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge ! 1 C -0.318 ! 2 H 0.087 ! 3 H 0.098 ! 4 H 0.112 ! 5 H 0.020 Total Mulliken Charge = 0.000 NSTEP = 3 TIME(PS) = 0.403 TEMP(K) = 342.31 PRESS = 0.0 --- 224,236 ---- DFTBESCF= -438.1630 ------------------------------------------------------------------------------ ! Atomic Charges for Step 2 : Atom Element Mulliken Charge ! 1 C -0.323 ! 2 H 0.092 ! 3 H 0.100 ! 4 H 0.114 ! 5 H 0.017 Total Mulliken Charge = 0.000 NSTEP = 3 TIME(PS) = 0.403 TEMP(K) = 342.31 PRESS = 0.0 *************** *** 241,253 **** DFTBESCF= -438.0946 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge ! 1 C -0.313 ! 2 H 0.082 ! 3 H 0.097 ! 4 H 0.111 ! 5 H 0.024 Total Mulliken Charge = 0.000 NSTEP = 4 TIME(PS) = 0.404 TEMP(K) = 308.18 PRESS = 0.0 --- 241,253 ---- DFTBESCF= -438.0946 ------------------------------------------------------------------------------ ! Atomic Charges for Step 3 : Atom Element Mulliken Charge ! 1 C -0.318 ! 2 H 0.087 ! 3 H 0.098 ! 4 H 0.112 ! 5 H 0.020 Total Mulliken Charge = 0.000 NSTEP = 4 TIME(PS) = 0.404 TEMP(K) = 308.18 PRESS = 0.0 *************** *** 258,270 **** DFTBESCF= -437.0349 ------------------------------------------------------------------------------ ! Atomic Charges: Atom Element Mulliken Charge ! 1 C -0.311 ! 2 H 0.078 ! 3 H 0.096 ! 4 H 0.110 ! 5 H 0.027 Total Mulliken Charge = 0.000 NSTEP = 5 TIME(PS) = 0.405 TEMP(K) = 297.20 PRESS = 0.0 --- 258,270 ---- DFTBESCF= -437.0349 ------------------------------------------------------------------------------ ! Atomic Charges for Step 4 : Atom Element Mulliken Charge ! 1 C -0.313 ! 2 H 0.082 ! 3 H 0.097 ! 4 H 0.111 ! 5 H 0.024 Total Mulliken Charge = 0.000 NSTEP = 5 TIME(PS) = 0.405 TEMP(K) = 297.20 PRESS = 0.0 *************** *** 275,280 **** --- 275,288 ---- DFTBESCF= -436.0651 ------------------------------------------------------------------------------ + Atomic Charges for Step 5 : + Atom Element Mulliken Charge + 1 C -0.311 + 2 H 0.078 + 3 H 0.096 + 4 H 0.110 + 5 H 0.027 + Total Mulliken Charge = 0.000 A V E R A G E S O V E R 5 S T E P S *************** *** 305,343 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.52% of Total) ! | Fast Water setup 0.00 ( 0.02% of Total) ! | Calc gb off-diag 0.00 (75.37% of Gen B) ! | Other 0.00 (24.63% of Gen B) ! | Gen Born time 0.00 (97.92% of Nonbo) ! | IPS excludes 0.00 ( 2.08% of Nonbo) ! | Nonbond force 0.00 ( 0.54% of Force) ! | QMMM setup 0.02 (45.09% of QMMM ) ! | QMMM list build 0.00 ( 0.04% of QMMM ) ! | QMMM prep coords 0.00 ( 0.25% of QMMM ) | QMMM RIJ Eqns Calc 0.00 ( 0.02% of QMMM ) ! | QMMM scf 0.03 (99.82% of QMMM ) ! | QMMM GB energy 0.00 ( 0.06% of QMMM ) ! | Other 0.00 ( 0.13% of QMMM ) ! | QMMM energy 0.03 (53.45% of QMMM ) | QMMM QM-QM force 0.00 ( 0.04% of QMMM ) | QMMM QM-MM force 0.00 ( 0.05% of QMMM ) ! | QMMM Mulliken Chgs 0.00 ( 0.89% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.05% of QMMM ) ! | Other 0.00 ( 0.11% of QMMM ) ! | QMMM 0.05 (98.67% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.78% of Force) ! | Other 0.00 ( 0.01% of Force) ! | Force time 0.05 (81.04% of Runmd) ! | Verlet update time 0.01 (15.60% of Runmd) ! | Other 0.00 ( 3.36% of Runmd) ! | Runmd Time 0.07 (87.12% of Total) ! | Other 0.01 (12.34% of Total) ! | Total time 0.08 (99.83% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 10:43:30.706 on 03/13/2006 ! | Setup done at 10:43:30.716 on 03/13/2006 ! | Run done at 10:43:30.782 on 03/13/2006 ! | wallclock() was called 258 times --- 313,349 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.95% of Total) ! | Fast Water setup 0.00 ( 0.03% of Total) ! | Calc gb off-diag 0.00 (74.70% of Gen B) ! | Other 0.00 (25.30% of Gen B) ! | Gen Born time 0.00 (98.87% of Nonbo) ! | IPS excludes 0.00 ( 1.13% of Nonbo) ! | Nonbond force 0.00 ( 0.85% of Force) ! | QMMM setup 0.02 (80.66% of QMMM ) ! | QMMM list build 0.00 ( 0.07% of QMMM ) ! | QMMM prep coords 0.00 ( 0.30% of QMMM ) | QMMM RIJ Eqns Calc 0.00 ( 0.02% of QMMM ) ! | QMMM scf 0.00 (99.15% of QMMM ) ! | QMMM GB energy 0.00 ( 0.32% of QMMM ) ! | Other 0.00 ( 0.53% of QMMM ) ! | QMMM energy 0.00 (18.63% of QMMM ) | QMMM QM-QM force 0.00 ( 0.04% of QMMM ) | QMMM QM-MM force 0.00 ( 0.05% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.08% of QMMM ) ! | Other 0.00 ( 0.14% of QMMM ) ! | QMMM 0.02 (97.99% of Force) ! | Bond/Angle/Dihedral 0.00 ( 1.16% of Force) ! | Force time 0.02 (93.55% of Runmd) ! | Verlet update time 0.00 ( 5.53% of Runmd) ! | Other 0.00 ( 0.92% of Runmd) ! | Runmd Time 0.02 (88.75% of Total) ! | Other 0.00 (10.27% of Total) ! | Total time 0.02 (99.68% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 14:10:32.704 on 04/17/2007 ! | Setup done at 14:10:32.707 on 04/17/2007 ! | Run done at 14:10:32.730 on 04/17/2007 ! | wallclock() was called 250 times *** test/qmmm_DFTB/lysine_DFTB_calc_mulliken/lysine.out.save 2006-04-03 18:15:22.000000000 -0700 --- test/qmmm_DFTB/lysine_DFTB_calc_mulliken/lysine.out.save 2007-04-17 14:10:59.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:43:29 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:10:32 [-O]verwriting output File Assignments: *************** *** 149,158 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 4 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 149,158 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 4 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 196,209 **** 4. RESULTS -------------------------------------------------------------------------------- - Atomic Charges: - Atom Element Mulliken Charge - 1 C -0.317 - 2 H 0.076 - 3 H 0.099 - 4 H 0.120 - 5 H 0.022 - Total Mulliken Charge = 0.000 NSTEP ENERGY RMS GMAX NAME NUMBER --- 196,201 ---- *************** *** 213,225 **** VDWAALS = 0.1908 EEL = -4.8553 EGB = 0.0000 1-4 VDW = 3.7051 1-4 EEL = 65.4625 RESTRAINT = 0.0000 DFTBESCF= -438.7307 ! Atomic Charges: Atom Element Mulliken Charge ! 1 C -0.316 2 H 0.076 3 H 0.099 ! 4 H 0.121 ! 5 H 0.021 Total Mulliken Charge = 0.000 --- 205,217 ---- VDWAALS = 0.1908 EEL = -4.8553 EGB = 0.0000 1-4 VDW = 3.7051 1-4 EEL = 65.4625 RESTRAINT = 0.0000 DFTBESCF= -438.7307 ! Atomic Charges for Step 1 : Atom Element Mulliken Charge ! 1 C -0.317 2 H 0.076 3 H 0.099 ! 4 H 0.120 ! 5 H 0.022 Total Mulliken Charge = 0.000 *************** *** 230,236 **** VDWAALS = 0.1283 EEL = -4.9209 EGB = 0.0000 1-4 VDW = 3.6106 1-4 EEL = 65.3800 RESTRAINT = 0.0000 DFTBESCF= -438.7387 ! Atomic Charges: Atom Element Mulliken Charge 1 C -0.316 2 H 0.076 --- 222,228 ---- VDWAALS = 0.1283 EEL = -4.9209 EGB = 0.0000 1-4 VDW = 3.6106 1-4 EEL = 65.3800 RESTRAINT = 0.0000 DFTBESCF= -438.7387 ! Atomic Charges for Step 2 : Atom Element Mulliken Charge 1 C -0.316 2 H 0.076 *************** *** 247,258 **** VDWAALS = 0.0586 EEL = -4.9703 EGB = 0.0000 1-4 VDW = 3.5005 1-4 EEL = 65.2679 RESTRAINT = 0.0000 DFTBESCF= -438.7464 ! Atomic Charges: Atom Element Mulliken Charge 1 C -0.316 2 H 0.076 3 H 0.099 ! 4 H 0.122 5 H 0.021 Total Mulliken Charge = 0.000 --- 239,250 ---- VDWAALS = 0.0586 EEL = -4.9703 EGB = 0.0000 1-4 VDW = 3.5005 1-4 EEL = 65.2679 RESTRAINT = 0.0000 DFTBESCF= -438.7464 ! Atomic Charges for Step 3 : Atom Element Mulliken Charge 1 C -0.316 2 H 0.076 3 H 0.099 ! 4 H 0.121 5 H 0.021 Total Mulliken Charge = 0.000 *************** *** 264,276 **** VDWAALS = -0.0166 EEL = -5.0010 EGB = 0.0000 1-4 VDW = 3.3898 1-4 EEL = 65.1611 RESTRAINT = 0.0000 DFTBESCF= -438.7512 ! Atomic Charges: Atom Element Mulliken Charge 1 C -0.316 2 H 0.076 ! 3 H 0.098 4 H 0.122 ! 5 H 0.020 Total Mulliken Charge = 0.000 --- 256,268 ---- VDWAALS = -0.0166 EEL = -5.0010 EGB = 0.0000 1-4 VDW = 3.3898 1-4 EEL = 65.1611 RESTRAINT = 0.0000 DFTBESCF= -438.7512 ! Atomic Charges for Step 4 : Atom Element Mulliken Charge 1 C -0.316 2 H 0.076 ! 3 H 0.099 4 H 0.122 ! 5 H 0.021 Total Mulliken Charge = 0.000 *************** *** 281,286 **** --- 273,286 ---- VDWAALS = -0.1080 EEL = -5.0520 EGB = 0.0000 1-4 VDW = 3.2650 1-4 EEL = 65.0614 RESTRAINT = 0.0000 DFTBESCF= -438.7544 + Atomic Charges for Step 5 : + Atom Element Mulliken Charge + 1 C -0.316 + 2 H 0.076 + 3 H 0.098 + 4 H 0.122 + 5 H 0.020 + Total Mulliken Charge = 0.000 Maximum number of minimization cycles reached. *************** *** 302,338 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 0.66% of Total) ! | Fast Water setup 0.00 ( 0.02% of Total) ! | Calc gb off-diag 0.00 (76.09% of Gen B) ! | Other 0.00 (23.91% of Gen B) ! | Gen Born time 0.00 (98.02% of Nonbo) ! | IPS excludes 0.00 ( 1.98% of Nonbo) ! | Nonbond force 0.00 ( 0.60% of Force) ! | QMMM setup 0.03 (50.77% of QMMM ) ! | QMMM list build 0.00 ( 0.04% of QMMM ) ! | QMMM prep coords 0.00 ( 0.27% of QMMM ) ! | QMMM RIJ Eqns Calc 0.00 ( 0.02% of QMMM ) ! | QMMM scf 0.02 (99.78% of QMMM ) ! | QMMM GB energy 0.00 ( 0.08% of QMMM ) ! | Other 0.00 ( 0.14% of QMMM ) ! | QMMM energy 0.02 (47.43% of QMMM ) ! | QMMM QM-QM force 0.00 ( 0.04% of QMMM ) | QMMM QM-MM force 0.00 ( 0.05% of QMMM ) ! | QMMM Mulliken Chgs 0.00 ( 1.21% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.06% of QMMM ) ! | Other 0.00 ( 0.10% of QMMM ) ! | QMMM 0.05 (98.58% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.80% of Force) ! | Other 0.00 ( 0.02% of Force) ! | Force time 0.05 (100.0% of Runmd) ! | Runmd Time 0.05 (72.69% of Total) ! | Other 0.02 (26.63% of Total) ! | Total time 0.07 (99.81% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 10:43:29.154 on 03/13/2006 ! | Setup done at 10:43:29.163 on 03/13/2006 ! | Run done at 10:43:29.223 on 03/13/2006 ! | wallclock() was called 238 times --- 302,337 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.00 ( 1.46% of Total) ! | Fast Water setup 0.00 ( 0.03% of Total) ! | Calc gb off-diag 0.00 (75.12% of Gen B) ! | Other 0.00 (24.88% of Gen B) ! | Gen Born time 0.00 (98.23% of Nonbo) ! | IPS excludes 0.00 ( 1.77% of Nonbo) ! | Nonbond force 0.00 ( 0.84% of Force) ! | QMMM setup 0.02 (83.20% of QMMM ) ! | QMMM list build 0.00 ( 0.08% of QMMM ) ! | QMMM prep coords 0.00 ( 0.31% of QMMM ) ! | QMMM RIJ Eqns Calc 0.00 ( 0.03% of QMMM ) ! | QMMM scf 0.00 (99.10% of QMMM ) ! | QMMM GB energy 0.00 ( 0.34% of QMMM ) ! | Other 0.00 ( 0.56% of QMMM ) ! | QMMM energy 0.00 (16.10% of QMMM ) ! | QMMM QM-QM force 0.00 ( 0.05% of QMMM ) | QMMM QM-MM force 0.00 ( 0.05% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.08% of QMMM ) ! | Other 0.00 ( 0.11% of QMMM ) ! | QMMM 0.02 (97.95% of Force) ! | Bond/Angle/Dihedral 0.00 ( 1.19% of Force) ! | Other 0.00 ( 0.01% of Force) ! | Force time 0.02 (100.0% of Runmd) ! | Runmd Time 0.02 (82.43% of Total) ! | Other 0.00 (16.07% of Total) ! | Total time 0.02 (99.68% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 14:10:32.589 on 04/17/2007 ! | Setup done at 14:10:32.593 on 04/17/2007 ! | Run done at 14:10:32.614 on 04/17/2007 ! | wallclock() was called 228 times *** test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.imaged_md.save 2006-04-03 18:15:09.000000000 -0700 --- test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.imaged_md.save 2007-04-17 14:13:41.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:44:28 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:12:38 [-O]verwriting output File Assignments: *************** *** 158,164 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- --- 158,164 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- *************** *** 183,197 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 183,197 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 408,443 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.04 ( 0.11% of Total) ! | Build the list 0.62 (98.69% of List ) ! | Other 0.01 ( 1.31% of List ) ! | List time 0.63 (13.48% of Nonbo) ! | Short_ene time 4.01 (98.95% of Direc) ! | Other 0.04 ( 1.05% of Direc) ! | Direct Ewald time 4.06 (99.90% of Ewald) ! | Force Adjust 0.00 ( 0.05% of Ewald) | Virial junk 0.00 ( 0.05% of Ewald) ! | Ewald time 4.06 (86.52% of Nonbo) ! | Nonbond force 4.69 (14.10% of Force) ! | QMMM setup 0.06 ( 0.20% of QMMM ) ! | QMMM list build 0.01 ( 0.04% of QMMM ) ! | QMMM prep coords 0.01 ( 0.04% of QMMM ) ! | QMMM scf 28.51 (100.0% of QMMM ) ! | QMMM energy 28.51 (99.69% of QMMM ) ! | QMMM QM-MM force 0.01 ( 0.02% of QMMM ) ! | QMMM 28.60 (85.89% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 33.29 (99.17% of Runmd) ! | Shake time 0.02 ( 0.07% of Runmd) ! | Verlet update time 0.25 ( 0.74% of Runmd) ! | Other 0.01 ( 0.02% of Runmd) ! | Runmd Time 33.57 (99.33% of Total) ! | Other 0.19 ( 0.56% of Total) ! | Total time 33.80 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 767 ! | Job began at 10:44:28.527 on 03/13/2006 ! | Setup done at 10:44:28.754 on 03/13/2006 ! | Run done at 10:45:02.326 on 03/13/2006 | wallclock() was called 600 times --- 408,446 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.35% of Total) ! | Fast Water setup 0.00 ( 0.01% of Total) ! | Build the list 0.59 (99.32% of List ) ! | Other 0.00 ( 0.68% of List ) ! | List time 0.59 (13.54% of Nonbo) ! | Short_ene time 3.76 (99.35% of Direc) ! | Other 0.02 ( 0.65% of Direc) ! | Direct Ewald time 3.78 (100.0% of Ewald) ! | Force Adjust 0.00 ( 0.02% of Ewald) | Virial junk 0.00 ( 0.05% of Ewald) ! | Ewald time 3.79 (86.46% of Nonbo) ! | Nonbond force 4.38 (65.80% of Force) ! | QMMM setup 0.04 ( 1.76% of QMMM ) ! | QMMM list build 0.01 ( 0.45% of QMMM ) ! | QMMM prep coords 0.01 ( 0.35% of QMMM ) ! | QMMM scf 2.21 (100.0% of QMMM ) ! | Other 0.00 ( 0.01% of QMMM ) ! | QMMM energy 2.21 (97.32% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.08% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.03% of QMMM ) ! | QMMM 2.28 (34.19% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 6.66 (98.46% of Runmd) ! | Shake time 0.02 ( 0.22% of Runmd) ! | Verlet update time 0.09 ( 1.29% of Runmd) ! | Other 0.00 ( 0.02% of Runmd) ! | Runmd Time 6.76 (97.65% of Total) ! | Other 0.14 ( 1.99% of Total) ! | Total time 6.92 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 767 ! | Job began at 14:12:38.800 on 04/17/2007 ! | Setup done at 14:12:38.962 on 04/17/2007 ! | Run done at 14:12:45.723 on 04/17/2007 | wallclock() was called 600 times *** test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.imaged.save 2006-04-03 18:15:09.000000000 -0700 --- test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.imaged.save 2007-04-17 14:13:33.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:44:11 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:12:35 [-O]verwriting output File Assignments: *************** *** 148,154 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- --- 148,154 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- *************** *** 173,187 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 173,187 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 336,370 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.03 ( 0.23% of Total) ! | Fast Water setup 0.00 ( 0.01% of Total) ! | Build the list 0.65 (99.16% of List ) ! | Other 0.01 ( 0.84% of List ) ! | List time 0.65 (26.01% of Nonbo) ! | Short_ene time 1.84 (98.96% of Direc) ! | Other 0.02 ( 1.04% of Direc) ! | Direct Ewald time 1.86 (100.0% of Ewald) | Virial junk 0.00 ( 0.06% of Ewald) ! | Ewald time 1.86 (73.99% of Nonbo) ! | Nonbond force 2.51 (18.88% of Force) ! | QMMM setup 0.06 ( 0.54% of QMMM ) ! | QMMM list build 0.01 ( 0.06% of QMMM ) ! | QMMM prep coords 0.01 ( 0.05% of QMMM ) ! | QMMM scf 10.73 (100.0% of QMMM ) ! | QMMM energy 10.73 (99.31% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.04% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.01% of QMMM ) ! | QMMM 10.80 (81.09% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.03% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 13.32 (100.0% of Runmd) ! | Runmd Time 13.32 (97.21% of Total) ! | Other 0.35 ( 2.56% of Total) ! | Total time 13.70 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 767 ! | Job began at 10:44:11.012 on 03/13/2006 ! | Setup done at 10:44:11.257 on 03/13/2006 ! | Run done at 10:44:24.716 on 03/13/2006 | wallclock() was called 250 times --- 336,371 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.50% of Total) ! | Fast Water setup 0.00 ( 0.02% of Total) ! | Build the list 0.58 (99.50% of List ) ! | Other 0.00 ( 0.50% of List ) ! | List time 0.58 (25.60% of Nonbo) ! | Short_ene time 1.68 (99.36% of Direc) ! | Other 0.01 ( 0.64% of Direc) ! | Direct Ewald time 1.69 (100.0% of Ewald) | Virial junk 0.00 ( 0.06% of Ewald) ! | Ewald time 1.69 (74.40% of Nonbo) ! | Nonbond force 2.27 (71.85% of Force) ! | QMMM setup 0.04 ( 4.40% of QMMM ) ! | QMMM list build 0.00 ( 0.52% of QMMM ) ! | QMMM prep coords 0.00 ( 0.42% of QMMM ) ! | QMMM scf 0.84 (100.0% of QMMM ) ! | Other 0.00 ( 0.02% of QMMM ) ! | QMMM energy 0.84 (94.52% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.10% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.04% of QMMM ) ! | QMMM 0.89 (28.06% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.08% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 3.16 (100.0% of Runmd) ! | Runmd Time 3.16 (93.55% of Total) ! | Other 0.20 ( 5.93% of Total) ! | Total time 3.38 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 767 ! | Job began at 14:12:35.278 on 04/17/2007 ! | Setup done at 14:12:35.449 on 04/17/2007 ! | Run done at 14:12:38.658 on 04/17/2007 | wallclock() was called 250 times *** test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.img_center_bigqmcut_md.save 2006-04-03 18:15:09.000000000 -0700 --- test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.img_center_bigqmcut_md.save 2007-04-17 14:14:03.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:46:49 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:12:56 [-O]verwriting output File Assignments: *************** *** 159,165 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- --- 159,165 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- *************** *** 184,198 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 184,198 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 409,445 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.04 ( 0.12% of Total) ! | Build the list 0.66 (98.81% of List ) ! | Other 0.01 ( 1.19% of List ) ! | List time 0.67 (14.24% of Nonbo) ! | Short_ene time 4.00 (98.92% of Direc) ! | Other 0.04 ( 1.08% of Direc) ! | Direct Ewald time 4.05 (100.0% of Ewald) ! | Force Adjust 0.00 ( 0.05% of Ewald) | Virial junk 0.00 ( 0.05% of Ewald) ! | Ewald time 4.05 (85.76% of Nonbo) ! | Nonbond force 4.72 (14.81% of Force) ! | QMMM setup 0.06 ( 0.22% of QMMM ) ! | QMMM list build 0.02 ( 0.07% of QMMM ) ! | QMMM prep coords 0.01 ( 0.05% of QMMM ) ! | QMMM scf 27.07 (100.0% of QMMM ) ! | QMMM energy 27.07 (99.62% of QMMM ) ! | QMMM QM-MM force 0.01 ( 0.03% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.01% of QMMM ) ! | QMMM 27.18 (85.18% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 31.90 (99.13% of Runmd) ! | Shake time 0.02 ( 0.07% of Runmd) ! | Verlet update time 0.25 ( 0.78% of Runmd) ! | Other 0.01 ( 0.02% of Runmd) ! | Runmd Time 32.18 (99.31% of Total) ! | Other 0.19 ( 0.57% of Total) ! | Total time 32.41 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 769 ! | Job began at 10:46:49.190 on 03/13/2006 ! | Setup done at 10:46:49.414 on 03/13/2006 ! | Run done at 10:47:21.597 on 03/13/2006 | wallclock() was called 600 times --- 409,447 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.34% of Total) ! | Fast Water setup 0.00 ( 0.01% of Total) ! | Build the list 0.63 (99.37% of List ) ! | Other 0.00 ( 0.63% of List ) ! | List time 0.64 (14.49% of Nonbo) ! | Short_ene time 3.74 (99.34% of Direc) ! | Other 0.02 ( 0.66% of Direc) ! | Direct Ewald time 3.77 (100.0% of Ewald) ! | Force Adjust 0.00 ( 0.02% of Ewald) | Virial junk 0.00 ( 0.05% of Ewald) ! | Ewald time 3.77 (85.51% of Nonbo) ! | Nonbond force 4.41 (66.23% of Force) ! | QMMM setup 0.04 ( 1.79% of QMMM ) ! | QMMM list build 0.02 ( 0.78% of QMMM ) ! | QMMM prep coords 0.01 ( 0.41% of QMMM ) ! | QMMM scf 2.18 (100.0% of QMMM ) ! | Other 0.00 ( 0.01% of QMMM ) ! | QMMM energy 2.18 (96.88% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.08% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.05% of QMMM ) ! | QMMM 2.25 (33.75% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 6.66 (98.44% of Runmd) ! | Shake time 0.02 ( 0.23% of Runmd) ! | Verlet update time 0.09 ( 1.31% of Runmd) ! | Other 0.00 ( 0.03% of Runmd) ! | Runmd Time 6.76 (97.62% of Total) ! | Other 0.14 ( 2.02% of Total) ! | Total time 6.93 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 769 ! | Job began at 14:12:56.178 on 04/17/2007 ! | Setup done at 14:12:56.342 on 04/17/2007 ! | Run done at 14:13:03.103 on 04/17/2007 | wallclock() was called 600 times *** test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.img_center_md.save 2006-04-03 18:15:09.000000000 -0700 --- test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.img_center_md.save 2007-04-17 14:14:27.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:47:48 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:12:49 [-O]verwriting output File Assignments: *************** *** 158,164 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- --- 158,164 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- *************** *** 183,197 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 183,197 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 408,443 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.04 ( 0.11% of Total) ! | Build the list 0.62 (98.76% of List ) ! | Other 0.01 ( 1.24% of List ) ! | List time 0.63 (13.53% of Nonbo) ! | Short_ene time 3.98 (98.96% of Direc) ! | Other 0.04 ( 1.04% of Direc) ! | Direct Ewald time 4.02 (99.90% of Ewald) ! | Force Adjust 0.00 ( 0.05% of Ewald) | Virial junk 0.00 ( 0.05% of Ewald) ! | Ewald time 4.03 (86.47% of Nonbo) ! | Nonbond force 4.66 (13.94% of Force) ! | QMMM setup 0.06 ( 0.20% of QMMM ) ! | QMMM list build 0.01 ( 0.04% of QMMM ) ! | QMMM prep coords 0.01 ( 0.04% of QMMM ) ! | QMMM scf 28.64 (100.0% of QMMM ) ! | QMMM energy 28.64 (99.69% of QMMM ) ! | QMMM QM-MM force 0.01 ( 0.02% of QMMM ) ! | QMMM 28.73 (86.05% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 33.39 (99.16% of Runmd) ! | Shake time 0.02 ( 0.07% of Runmd) ! | Verlet update time 0.25 ( 0.74% of Runmd) ! | Other 0.01 ( 0.03% of Runmd) ! | Runmd Time 33.67 (99.33% of Total) ! | Other 0.19 ( 0.56% of Total) ! | Total time 33.90 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 769 ! | Job began at 10:47:48.348 on 03/13/2006 ! | Setup done at 10:47:48.575 on 03/13/2006 ! | Run done at 10:48:22.251 on 03/13/2006 | wallclock() was called 600 times --- 408,446 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.34% of Total) ! | Fast Water setup 0.00 ( 0.01% of Total) ! | Build the list 0.57 (99.31% of List ) ! | Other 0.00 ( 0.69% of List ) ! | List time 0.58 (13.57% of Nonbo) ! | Short_ene time 3.66 (99.35% of Direc) ! | Other 0.02 ( 0.65% of Direc) ! | Direct Ewald time 3.68 (100.0% of Ewald) ! | Force Adjust 0.00 ( 0.02% of Ewald) | Virial junk 0.00 ( 0.05% of Ewald) ! | Ewald time 3.68 (86.43% of Nonbo) ! | Nonbond force 4.26 (65.80% of Force) ! | QMMM setup 0.04 ( 1.76% of QMMM ) ! | QMMM list build 0.01 ( 0.45% of QMMM ) ! | QMMM prep coords 0.01 ( 0.34% of QMMM ) ! | QMMM scf 2.16 (100.0% of QMMM ) ! | Other 0.00 ( 0.01% of QMMM ) ! | QMMM energy 2.16 (97.34% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.08% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.03% of QMMM ) ! | QMMM 2.22 (34.19% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 6.48 (98.44% of Runmd) ! | Shake time 0.01 ( 0.22% of Runmd) ! | Verlet update time 0.09 ( 1.31% of Runmd) ! | Other 0.00 ( 0.02% of Runmd) ! | Runmd Time 6.58 (97.61% of Total) ! | Other 0.14 ( 2.04% of Total) ! | Total time 6.74 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 769 ! | Job began at 14:12:49.300 on 04/17/2007 ! | Setup done at 14:12:49.461 on 04/17/2007 ! | Run done at 14:12:56.044 on 04/17/2007 | wallclock() was called 600 times *** test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.img_center.save 2006-04-03 18:15:09.000000000 -0700 --- test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.img_center.save 2007-04-17 14:14:14.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:46:19 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:12:45 [-O]verwriting output File Assignments: *************** *** 148,154 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- --- 148,154 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- *************** *** 173,187 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 173,187 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 336,370 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.03 ( 0.23% of Total) ! | Fast Water setup 0.00 ( 0.01% of Total) ! | Build the list 0.72 (99.27% of List ) ! | Other 0.01 ( 0.73% of List ) ! | List time 0.72 (28.27% of Nonbo) ! | Short_ene time 1.82 (98.94% of Direc) ! | Other 0.02 ( 1.06% of Direc) ! | Direct Ewald time 1.84 (100.0% of Ewald) | Virial junk 0.00 ( 0.06% of Ewald) ! | Ewald time 1.84 (71.73% of Nonbo) ! | Nonbond force 2.56 (19.22% of Force) ! | QMMM setup 0.06 ( 0.55% of QMMM ) ! | QMMM list build 0.01 ( 0.05% of QMMM ) ! | QMMM prep coords 0.01 ( 0.05% of QMMM ) ! | QMMM scf 10.69 (100.0% of QMMM ) ! | QMMM energy 10.69 (99.31% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.03% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.01% of QMMM ) ! | QMMM 10.77 (80.75% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.03% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 13.34 (100.0% of Runmd) ! | Runmd Time 13.34 (97.41% of Total) ! | Other 0.32 ( 2.35% of Total) ! | Total time 13.69 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 769 ! | Job began at 10:46:19.393 on 03/13/2006 ! | Setup done at 10:46:19.624 on 03/13/2006 ! | Run done at 10:46:33.083 on 03/13/2006 | wallclock() was called 250 times --- 336,371 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.48% of Total) ! | Fast Water setup 0.00 ( 0.03% of Total) ! | Build the list 0.58 (99.50% of List ) ! | Other 0.00 ( 0.50% of List ) ! | List time 0.58 (25.85% of Nonbo) ! | Short_ene time 1.66 (99.35% of Direc) ! | Other 0.01 ( 0.65% of Direc) ! | Direct Ewald time 1.67 (100.0% of Ewald) | Virial junk 0.00 ( 0.06% of Ewald) ! | Ewald time 1.67 (74.15% of Nonbo) ! | Nonbond force 2.25 (71.86% of Force) ! | QMMM setup 0.04 ( 4.43% of QMMM ) ! | QMMM list build 0.00 ( 0.52% of QMMM ) ! | QMMM prep coords 0.00 ( 0.41% of QMMM ) ! | QMMM scf 0.83 (100.0% of QMMM ) ! | Other 0.00 ( 0.02% of QMMM ) ! | QMMM energy 0.83 (94.50% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.10% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.04% of QMMM ) ! | QMMM 0.88 (28.05% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.08% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 3.14 (100.0% of Runmd) ! | Runmd Time 3.14 (93.46% of Total) ! | Other 0.20 ( 6.03% of Total) ! | Total time 3.35 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 769 ! | Job began at 14:12:45.862 on 04/17/2007 ! | Setup done at 14:12:46.034 on 04/17/2007 ! | Run done at 14:12:49.217 on 04/17/2007 | wallclock() was called 250 times *** test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.notimaged_md_pme.save 2006-04-03 18:15:09.000000000 -0700 --- test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.notimaged_md_pme.save 2007-04-17 14:14:48.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:50:37 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:12:11 [-O]verwriting output File Assignments: *************** *** 159,165 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION --- 159,165 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION *************** *** 186,200 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 186,200 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 424,470 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.04 ( 0.12% of Total) ! | Build the list 0.27 (87.85% of List ) ! | Other 0.04 (12.15% of List ) ! | List time 0.30 ( 9.29% of Nonbo) ! | Short_ene time 2.08 (98.05% of Direc) ! | Other 0.04 ( 1.95% of Direc) ! | Direct Ewald time 2.12 (71.62% of Ewald) ! | Adjust Ewald time 0.01 ( 0.45% of Ewald) ! | Self Ewald time 0.00 ( 0.01% of Ewald) ! | Fill Bspline coeffs 0.04 ( 5.37% of Recip) ! | Fill charge grid 0.18 (21.82% of Recip) ! | Scalar sum 0.08 (10.22% of Recip) ! | Grad sum 0.20 (24.66% of Recip) ! | FFT time 0.30 (37.08% of Recip) ! | Other 0.01 ( 0.84% of Recip) ! | Recip Ewald time 0.82 (27.79% of Ewald) ! | Force Adjust 0.00 ( 0.05% of Ewald) ! | Virial junk 0.00 ( 0.07% of Ewald) ! | Other 0.00 ( 0.01% of Ewald) ! | Ewald time 2.96 (90.71% of Nonbo) ! | Nonbond force 3.26 (10.52% of Force) ! | QMMM setup 0.06 ( 0.21% of QMMM ) ! | QMMM list build 0.01 ( 0.04% of QMMM ) ! | QMMM prep coords 0.01 ( 0.04% of QMMM ) ! | QMMM scf 27.63 (100.0% of QMMM ) ! | QMMM energy 27.63 (99.67% of QMMM ) ! | QMMM QM-MM force 0.01 ( 0.02% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.01% of QMMM ) ! | QMMM 27.73 (89.47% of Force) ! | Other 0.00 ( 0.01% of Force) ! | Force time 30.99 (99.10% of Runmd) ! | Shake time 0.02 ( 0.07% of Runmd) ! | Verlet update time 0.25 ( 0.80% of Runmd) ! | Other 0.01 ( 0.02% of Runmd) ! | Runmd Time 31.27 (99.24% of Total) ! | Other 0.20 ( 0.64% of Total) ! | Total time 31.51 (100.0% of ALL ) | Highest rstack allocated: 627912 | Highest istack allocated: 12612 ! | Job began at 10:50:37.398 on 03/13/2006 ! | Setup done at 10:50:37.637 on 03/13/2006 ! | Run done at 10:51:08.906 on 03/13/2006 | wallclock() was called 765 times --- 424,470 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.49% of Total) ! | Fast Water setup 0.00 ( 0.02% of Total) ! | Build the list 0.26 (89.85% of List ) ! | Other 0.03 (10.15% of List ) ! | List time 0.29 (12.13% of Nonbo) ! | Short_ene time 1.64 (98.51% of Direc) ! | Other 0.02 ( 1.49% of Direc) ! | Direct Ewald time 1.66 (79.04% of Ewald) ! | Adjust Ewald time 0.01 ( 0.65% of Ewald) ! | Fill Bspline coeffs 0.02 ( 5.37% of Recip) ! | Fill charge grid 0.07 (16.44% of Recip) ! | Scalar sum 0.08 (17.90% of Recip) ! | Grad sum 0.09 (20.56% of Recip) ! | FFT time 0.17 (39.05% of Recip) ! | Other 0.00 ( 0.68% of Recip) ! | Recip Ewald time 0.42 (20.17% of Ewald) ! | Force Adjust 0.00 ( 0.03% of Ewald) ! | Virial junk 0.00 ( 0.10% of Ewald) ! | Ewald time 2.10 (87.87% of Nonbo) ! | Nonbond force 2.39 (51.75% of Force) ! | QMMM setup 0.04 ( 1.80% of QMMM ) ! | QMMM list build 0.01 ( 0.46% of QMMM ) ! | QMMM prep coords 0.01 ( 0.37% of QMMM ) ! | QMMM scf 2.17 (100.0% of QMMM ) ! | Other 0.00 ( 0.01% of QMMM ) ! | QMMM energy 2.17 (97.26% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.08% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.03% of QMMM ) ! | QMMM 2.23 (48.23% of Force) ! | Other 0.00 ( 0.02% of Force) ! | Force time 4.62 (97.77% of Runmd) ! | Shake time 0.02 ( 0.32% of Runmd) ! | Verlet update time 0.09 ( 1.88% of Runmd) ! | Other 0.00 ( 0.04% of Runmd) ! | Runmd Time 4.73 (96.56% of Total) ! | Other 0.14 ( 2.93% of Total) ! | Total time 4.89 (100.0% of ALL ) | Highest rstack allocated: 627912 | Highest istack allocated: 12612 ! | Job began at 14:12:11.347 on 04/17/2007 ! | Setup done at 14:12:11.515 on 04/17/2007 ! | Run done at 14:12:16.240 on 04/17/2007 | wallclock() was called 765 times *** test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.notimaged_md.save 2006-04-03 18:15:09.000000000 -0700 --- test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.notimaged_md.save 2007-04-17 14:14:39.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:49:17 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:12:04 [-O]verwriting output File Assignments: *************** *** 158,164 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 0.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -2.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- --- 158,164 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 0.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- *************** *** 183,197 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 183,197 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 408,444 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.04 ( 0.11% of Total) ! | Build the list 0.63 (98.74% of List ) ! | Other 0.01 ( 1.26% of List ) ! | List time 0.64 (13.60% of Nonbo) ! | Short_ene time 3.99 (98.92% of Direc) ! | Other 0.04 ( 1.08% of Direc) ! | Direct Ewald time 4.03 (100.0% of Ewald) ! | Force Adjust 0.00 ( 0.04% of Ewald) | Virial junk 0.00 ( 0.05% of Ewald) ! | Ewald time 4.04 (86.40% of Nonbo) ! | Nonbond force 4.67 (14.05% of Force) ! | QMMM setup 0.06 ( 0.20% of QMMM ) ! | QMMM list build 0.01 ( 0.04% of QMMM ) ! | QMMM prep coords 0.01 ( 0.04% of QMMM ) ! | QMMM scf 28.48 (100.0% of QMMM ) ! | QMMM energy 28.48 (99.69% of QMMM ) ! | QMMM QM-MM force 0.01 ( 0.02% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.01% of QMMM ) ! | QMMM 28.57 (85.94% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 33.24 (99.17% of Runmd) ! | Shake time 0.02 ( 0.07% of Runmd) ! | Verlet update time 0.25 ( 0.74% of Runmd) ! | Other 0.01 ( 0.02% of Runmd) ! | Runmd Time 33.52 (99.21% of Total) ! | Other 0.23 ( 0.68% of Total) ! | Total time 33.79 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 767 ! | Job began at 10:49:17.665 on 03/13/2006 ! | Setup done at 10:49:17.933 on 03/13/2006 ! | Run done at 10:49:51.453 on 03/13/2006 | wallclock() was called 600 times --- 408,446 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.34% of Total) ! | Fast Water setup 0.00 ( 0.01% of Total) ! | Build the list 0.58 (99.33% of List ) ! | Other 0.00 ( 0.67% of List ) ! | List time 0.59 (13.66% of Nonbo) ! | Short_ene time 3.68 (99.34% of Direc) ! | Other 0.02 ( 0.66% of Direc) ! | Direct Ewald time 3.70 (100.0% of Ewald) ! | Force Adjust 0.00 ( 0.02% of Ewald) | Virial junk 0.00 ( 0.05% of Ewald) ! | Ewald time 3.71 (86.33% of Nonbo) ! | Nonbond force 4.29 (65.69% of Force) ! | QMMM setup 0.04 ( 1.76% of QMMM ) ! | QMMM list build 0.01 ( 0.44% of QMMM ) ! | QMMM prep coords 0.01 ( 0.35% of QMMM ) ! | QMMM scf 2.18 (100.0% of QMMM ) ! | Other 0.00 ( 0.01% of QMMM ) ! | QMMM energy 2.18 (97.34% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.08% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.03% of QMMM ) ! | QMMM 2.24 (34.30% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 6.53 (98.46% of Runmd) ! | Shake time 0.01 ( 0.22% of Runmd) ! | Verlet update time 0.09 ( 1.29% of Runmd) ! | Other 0.00 ( 0.03% of Runmd) ! | Runmd Time 6.64 (97.40% of Total) ! | Other 0.15 ( 2.25% of Total) ! | Total time 6.81 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 767 ! | Job began at 14:12:04.395 on 04/17/2007 ! | Setup done at 14:12:04.572 on 04/17/2007 ! | Run done at 14:12:11.208 on 04/17/2007 | wallclock() was called 600 times *** test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.notimaged.save 2006-04-03 18:15:09.000000000 -0700 --- test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/mdout.notimaged.save 2007-04-17 14:14:32.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:48:37 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:12:00 [-O]verwriting output File Assignments: *************** *** 148,154 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- --- 148,154 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- *************** *** 173,187 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 173,187 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 336,370 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.03 ( 0.24% of Total) ! | Fast Water setup 0.00 ( 0.01% of Total) ! | Build the list 0.64 (99.17% of List ) ! | Other 0.01 ( 0.83% of List ) ! | List time 0.64 (25.90% of Nonbo) ! | Short_ene time 1.82 (98.91% of Direc) ! | Other 0.02 ( 1.09% of Direc) ! | Direct Ewald time 1.84 (100.0% of Ewald) | Virial junk 0.00 ( 0.06% of Ewald) ! | Ewald time 1.84 (74.09% of Nonbo) ! | Nonbond force 2.49 (18.67% of Force) ! | QMMM setup 0.06 ( 0.53% of QMMM ) ! | QMMM list build 0.01 ( 0.05% of QMMM ) ! | QMMM prep coords 0.01 ( 0.05% of QMMM ) ! | QMMM scf 10.77 (100.0% of QMMM ) ! | QMMM energy 10.77 (99.33% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.03% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.01% of QMMM ) ! | QMMM 10.84 (81.30% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.03% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 13.34 (100.0% of Runmd) ! | Runmd Time 13.34 (97.25% of Total) ! | Other 0.34 ( 2.51% of Total) ! | Total time 13.71 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 767 ! | Job began at 10:48:37.237 on 03/13/2006 ! | Setup done at 10:48:37.491 on 03/13/2006 ! | Run done at 10:48:50.950 on 03/13/2006 | wallclock() was called 250 times --- 336,371 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.51% of Total) ! | Fast Water setup 0.00 ( 0.02% of Total) ! | Build the list 0.59 (99.48% of List ) ! | Other 0.00 ( 0.52% of List ) ! | List time 0.59 (25.61% of Nonbo) ! | Short_ene time 1.71 (99.31% of Direc) ! | Other 0.01 ( 0.69% of Direc) ! | Direct Ewald time 1.73 (100.0% of Ewald) | Virial junk 0.00 ( 0.06% of Ewald) ! | Ewald time 1.73 (74.39% of Nonbo) ! | Nonbond force 2.32 (71.75% of Force) ! | QMMM setup 0.04 ( 4.40% of QMMM ) ! | QMMM list build 0.00 ( 0.51% of QMMM ) ! | QMMM prep coords 0.00 ( 0.43% of QMMM ) ! | QMMM scf 0.86 (100.0% of QMMM ) ! | Other 0.00 ( 0.02% of QMMM ) ! | QMMM energy 0.86 (94.52% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.10% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.04% of QMMM ) ! | QMMM 0.91 (28.16% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.08% of Force) | Other 0.00 ( 0.01% of Force) ! | Force time 3.24 (100.0% of Runmd) ! | Runmd Time 3.24 (93.12% of Total) ! | Other 0.22 ( 6.35% of Total) ! | Total time 3.47 (100.0% of ALL ) | Highest rstack allocated: 20397 | Highest istack allocated: 767 ! | Job began at 14:12:00.756 on 04/17/2007 ! | Setup done at 14:12:00.947 on 04/17/2007 ! | Run done at 14:12:04.231 on 04/17/2007 | wallclock() was called 250 times *** test/qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut/MG_QM_water_MM_MD.out.save 2006-04-03 18:15:12.000000000 -0700 --- test/qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut/MG_QM_water_MM_MD.out.save 2007-04-17 14:12:59.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:52:00 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:11:57 [-O]verwriting output File Assignments: *************** *** 147,153 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- --- 147,153 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- *************** *** 172,186 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 172,186 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 400,434 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.04 ( 0.15% of Total) ! | Build the list 0.18 (98.58% of List ) ! | Other 0.00 ( 1.42% of List ) ! | List time 0.18 (12.66% of Nonbo) ! | Short_ene time 1.27 (99.67% of Direc) ! | Other 0.00 ( 0.33% of Direc) ! | Direct Ewald time 1.27 (100.0% of Ewald) ! | Force Adjust 0.00 ( 0.06% of Ewald) ! | Other 0.00 ( 0.01% of Ewald) ! | Ewald time 1.27 (87.33% of Nonbo) ! | Nonbond force 1.46 ( 5.84% of Force) ! | QMMM setup 0.06 ( 0.24% of QMMM ) ! | QMMM list build 0.01 ( 0.05% of QMMM ) ! | QMMM scf 23.36 (100.0% of QMMM ) ! | QMMM energy 23.36 (99.69% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.01% of QMMM ) ! | QMMM 23.44 (94.13% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.01% of Force) ! | Other 0.00 ( 0.01% of Force) ! | Force time 24.90 (97.97% of Runmd) ! | Verlet update time 0.51 ( 2.02% of Runmd) | Other 0.00 ( 0.01% of Runmd) ! | Runmd Time 25.41 (99.46% of Total) ! | Other 0.10 ( 0.39% of Total) ! | Total time 25.55 (100.0% of ALL ) | Highest rstack allocated: 3950 | Highest istack allocated: 790 ! | Job began at 10:52:00.940 on 03/13/2006 ! | Setup done at 10:52:01.077 on 03/13/2006 ! | Run done at 10:52:26.491 on 03/13/2006 | wallclock() was called 532 times --- 400,437 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.61% of Total) ! | Fast Water setup 0.00 ( 0.01% of Total) ! | Build the list 0.17 (99.44% of List ) ! | Other 0.00 ( 0.56% of List ) ! | List time 0.17 (12.70% of Nonbo) ! | Short_ene time 1.18 (99.85% of Direc) ! | Other 0.00 ( 0.15% of Direc) ! | Direct Ewald time 1.18 (100.0% of Ewald) ! | Force Adjust 0.00 ( 0.03% of Ewald) ! | Ewald time 1.18 (87.30% of Nonbo) ! | Nonbond force 1.35 (41.35% of Force) ! | QMMM setup 0.04 ( 2.10% of QMMM ) ! | QMMM list build 0.01 ( 0.55% of QMMM ) ! | QMMM prep coords 0.00 ( 0.02% of QMMM ) ! | QMMM scf 1.86 (100.0% of QMMM ) ! | Other 0.00 ( 0.01% of QMMM ) ! | QMMM energy 1.86 (97.26% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.04% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.03% of QMMM ) ! | QMMM 1.91 (58.50% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.08% of Force) ! | Other 0.00 ( 0.07% of Force) ! | Force time 3.27 (93.78% of Runmd) ! | Verlet update time 0.22 ( 6.20% of Runmd) | Other 0.00 ( 0.01% of Runmd) ! | Runmd Time 3.48 (97.44% of Total) ! | Other 0.07 ( 1.94% of Total) ! | Total time 3.58 (100.0% of ALL ) | Highest rstack allocated: 3950 | Highest istack allocated: 790 ! | Job began at 14:11:57.050 on 04/17/2007 ! | Setup done at 14:11:57.142 on 04/17/2007 ! | Run done at 14:12:00.625 on 04/17/2007 | wallclock() was called 532 times *** test/qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut/MG_QM_water_MM.out.save 2006-04-03 18:15:12.000000000 -0700 --- test/qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut/MG_QM_water_MM.out.save 2007-04-17 14:12:54.000000000 -0700 *************** *** 3,9 **** Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 03/13/2006 at 10:51:38 [-O]verwriting output File Assignments: --- 3,9 ---- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 04/17/2007 at 14:11:54 [-O]verwriting output File Assignments: *************** *** 141,147 **** QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = -1.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- --- 141,147 ---- QMMM: qm_charge = 1 QMMM: QM atom RESP charge sum (inc MM link) = 1.000 QMMM: Adjusting each MM atom resp charge by = 0.000 ! QMMM: Sum of MM + QM region is now = 0.000 QMMM: ---------------------------------------------------------------------- --------------------------------------------------- *************** *** 166,180 **** Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9/serial/dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9/serial/dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9/serial/dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9/serial/dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9/serial/dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9/serial/dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9/serial/dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9/serial/dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9/serial/dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- --- 166,180 ---- Parameter files: TYP (AT) TYP (AT) SK integral FILE ! | 1 1 (c ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/cc.spl ! | 2 1 (c ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/ch.spl ! | 3 1 (c ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/cn.spl ! | 4 2 (h ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/hc.spl ! | 5 2 (h ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/hh.spl ! | 6 2 (h ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/hn.spl ! | 7 3 (n ) 1 (c ) /usr/local/amber9_release/amber9_new//dat/slko/nc.spl ! | 8 3 (n ) 2 (h ) /usr/local/amber9_release/amber9_new//dat/slko/nh.spl ! | 9 3 (n ) 3 (n ) /usr/local/amber9_release/amber9_new//dat/slko/nn.spl | QMMM: Estimated QM Dynamic Memory Usage (per thread) | QMMM: --------------------------------------------------- *************** *** 374,407 **** 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.10% of Total) ! | Build the list 0.14 (99.28% of List ) ! | Other 0.00 ( 0.72% of List ) ! | List time 0.14 (12.91% of Nonbo) ! | Short_ene time 0.92 (99.55% of Direc) ! | Other 0.00 ( 0.45% of Direc) ! | Direct Ewald time 0.92 (100.0% of Ewald) ! | Force Adjust 0.00 ( 0.01% of Ewald) | Other 0.00 ( 0.01% of Ewald) ! | Ewald time 0.92 (87.08% of Nonbo) ! | Nonbond force 1.06 ( 5.41% of Force) ! | QMMM setup 0.06 ( 0.31% of QMMM ) ! | QMMM list build 0.01 ( 0.05% of QMMM ) ! | QMMM prep coords 0.00 ( 0.01% of QMMM ) ! | QMMM scf 18.45 (100.0% of QMMM ) ! | QMMM energy 18.45 (99.61% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.02% of QMMM ) ! | QMMM 18.52 (94.56% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.02% of Force) ! | Other 0.00 ( 0.02% of Force) ! | Force time 19.59 (100.0% of Runmd) ! | Runmd Time 19.59 (98.97% of Total) ! | Other 0.18 ( 0.93% of Total) ! | Total time 19.79 (100.0% of ALL ) | Highest rstack allocated: 2260 | Highest istack allocated: 452 ! | Job began at 10:51:38.418 on 03/13/2006 ! | Setup done at 10:51:38.538 on 03/13/2006 ! | Run done at 10:51:58.212 on 03/13/2006 | wallclock() was called 490 times --- 374,409 ---- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.01 ( 0.42% of Total) ! | Fast Water setup 0.00 ( 0.02% of Total) ! | Build the list 0.12 (99.55% of List ) ! | Other 0.00 ( 0.45% of List ) ! | List time 0.12 (12.57% of Nonbo) ! | Short_ene time 0.83 (99.77% of Direc) ! | Other 0.00 ( 0.23% of Direc) ! | Direct Ewald time 0.83 (100.0% of Ewald) | Other 0.00 ( 0.01% of Ewald) ! | Ewald time 0.83 (87.43% of Nonbo) ! | Nonbond force 0.95 (38.09% of Force) ! | QMMM setup 0.04 ( 2.54% of QMMM ) ! | QMMM list build 0.01 ( 0.59% of QMMM ) ! | QMMM prep coords 0.00 ( 0.02% of QMMM ) ! | QMMM scf 1.50 (100.0% of QMMM ) ! | Other 0.00 ( 0.01% of QMMM ) ! | QMMM energy 1.50 (96.76% of QMMM ) ! | QMMM QM-MM force 0.00 ( 0.06% of QMMM ) ! | QMMM Collate Forces 0.00 ( 0.03% of QMMM ) ! | QMMM 1.55 (61.72% of Force) ! | Bond/Angle/Dihedral 0.00 ( 0.10% of Force) ! | Other 0.00 ( 0.09% of Force) ! | Force time 2.50 (100.0% of Runmd) ! | Runmd Time 2.50 (94.55% of Total) ! | Other 0.13 ( 5.01% of Total) ! | Total time 2.65 (100.0% of ALL ) | Highest rstack allocated: 2260 | Highest istack allocated: 452 ! | Job began at 14:11:54.273 on 04/17/2007 ! | Setup done at 14:11:54.391 on 04/17/2007 ! | Run done at 14:11:56.922 on 04/17/2007 | wallclock() was called 490 times ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 36: Author: Ross Walker - Reported by Dan Kidger Date: 07/09/2007 Programs: sander Description: It is possible that nonperiodic simulations could switch to using a less efficient list building routine when in fact the more efficient grid pointers method would actually be more appropriate. Fix: Apply the following patches to src/sander/nonbond_list.f ------------------------------------------------------------------------------ --- src/sander/nonbond_list.f 2007-07-09 10:27:55.000000000 -0700 +++ src/sander/nonbond_list.f 2007-07-09 08:48:06.000000000 -0700 @@ -1354,8 +1354,8 @@ ! ----- rather than just the forward cells on the grid-pointer-list nogrdptrs=nogrdptrs .or.( (nucgrd1 <= 2*nghb+2) .or. & - (nucgrd1 <= 2*nghb+2) .or. & - (nucgrd1 <= 2*nghb+2) ) + (nucgrd2 <= 2*nghb+2) .or. & + (nucgrd3 <= 2*nghb+2) ) if(verbose >= 3)write(6,*)" List using nogrdptrs ",nogrdptrs ! ----- Make the subcells about 3 A in size now so that there ! ----- are more subcells, easier to load balance. ------------------------------------------------------------------------------ Temporary Workarounds: None ********>Bugfix 37: Author: Ross Walker & Mike Crowley Date: 08/06/2007 Programs: sander Description: The routine that checks whether the QM region + the cutoff lies within the periodic box could generate an improper error message due to the fact that it did not carry out the check on the imaged coordinates. Hence very long QMMM runs might stop due to the QM region diffusing out of the central box. This bugfix addresses this issue. Fix: Apply the following patches to src/sander/qm_mm.f ------------------------------------------------------------------------------ --- src/sander/qm_mm.f 2007-08-06 13:57:27.000000000 -0700 +++ src/sander/qm_mm.f 2007-08-06 13:58:24.000000000 -0700 @@ -538,6 +538,7 @@ subroutine qm_check_periodic(a,b,c,alpha,beta,gamma,x,natom,bxbnd,iqmatoms) use qmmm_module, only: qmmm_nml,qmmm_struct + use constants, only : zero, one implicit none integer , intent(in) :: natom @@ -546,8 +547,10 @@ _REAL_ , intent(out), dimension(2,3) :: bxbnd integer, intent(in), dimension(qmmm_struct%nquant) :: iqmatoms - integer j,nquant + integer j,iqm_one, jqmatom, ier + _REAL_, allocatable, dimension(:,:) :: tmpcrd _REAL_ :: xbnd0,xbnd1,ybnd0,ybnd1,zbnd0,zbnd1 + _REAL_ :: bxinv(3), offset(3), frac(3), xx,yy,zz if( (alpha /= 90.d0) .or. & (beta /= 90.d0) .or. & @@ -560,33 +563,60 @@ "QMMM periodic error, need 90 degree angles", & "Exiting") endif -! ---mfc -! Find the bounding box limits of the QM regoin, then find all atoms -! inside the box + cutoff before calculating or testing distances. - nquant=qmmm_struct%nquant - xbnd0=x(1,iqmatoms(1)) - xbnd1=x(1,iqmatoms(1)) - ybnd0=x(2,iqmatoms(1)) - ybnd1=x(2,iqmatoms(1)) - zbnd0=x(3,iqmatoms(1)) - zbnd1=x(3,iqmatoms(1)) - - do j=2,nquant - xbnd0=min(xbnd0,x(1,iqmatoms(j))) - xbnd1=max(xbnd1,x(1,iqmatoms(j))) - ybnd0=min(ybnd0,x(2,iqmatoms(j))) - ybnd1=max(ybnd1,x(2,iqmatoms(j))) - zbnd0=min(zbnd0,x(3,iqmatoms(j))) - zbnd1=max(zbnd1,x(3,iqmatoms(j))) - enddo + allocate(tmpcrd(3,qmmm_struct%nquant),stat=ier) + REQUIRE(ier==0) + bxinv(1)=one/a + bxinv(2)=one/b + bxinv(3)=one/c + + tmpcrd(1:3,1) = zero + +!Move the first QM atom to be at the origin. + iqm_one = iqmatoms(1) + + frac(1)=x(1,iqm_one)*bxinv(1)-anint(x(1,iqm_one)*bxinv(1)) + frac(2)=x(2,iqm_one)*bxinv(2)-anint(x(2,iqm_one)*bxinv(2)) + frac(3)=x(3,iqm_one)*bxinv(3)-anint(x(3,iqm_one)*bxinv(3)) + + offset(1)=a*frac(1) + offset(2)=b*frac(2) + offset(3)=c*frac(3) + + do j = 1, qmmm_struct%nquant + jqmatom = iqmatoms(j) + xx = x(1,jqmatom) - offset(1) + yy = x(2,jqmatom) - offset(2) + zz = x(3,jqmatom) - offset(3) + tmpcrd(1,j)=a*(xx*bxinv(1)-anint(xx*bxinv(1))) + tmpcrd(2,j)=b*(yy*bxinv(2)-anint(yy*bxinv(2))) + tmpcrd(3,j)=c*(zz*bxinv(3)-anint(zz*bxinv(3))) + end do + + xbnd0=zero; xbnd1=zero; ybnd0=zero; ybnd1=zero; zbnd0=zero; zbnd1=zero + + do j=1,qmmm_struct%nquant + xbnd0=min(xbnd0,tmpcrd(1,j)) + xbnd1=max(xbnd1,tmpcrd(1,j)) + ybnd0=min(ybnd0,tmpcrd(2,j)) + ybnd1=max(ybnd1,tmpcrd(2,j)) + zbnd0=min(zbnd0,tmpcrd(3,j)) + zbnd1=max(zbnd1,tmpcrd(3,j)) + enddo xbnd0=xbnd0-qmmm_nml%qmcut ybnd0=ybnd0-qmmm_nml%qmcut zbnd0=zbnd0-qmmm_nml%qmcut xbnd1=xbnd1+qmmm_nml%qmcut ybnd1=ybnd1+qmmm_nml%qmcut zbnd1=zbnd1+qmmm_nml%qmcut - + + bxbnd(1,1)=xbnd0+offset(1) + bxbnd(2,1)=xbnd1+offset(1) + bxbnd(1,2)=ybnd0+offset(2) + bxbnd(2,2)=ybnd1+offset(2) + bxbnd(1,3)=zbnd0+offset(3) + bxbnd(2,3)=zbnd1+offset(3) + !------ Check if QM region plus cutoff around it is too large for this box if( (xbnd1-xbnd0 > a) .or. (ybnd1-ybnd0 > b) .or. (zbnd1-zbnd0 > c) )then write(6,*) " ****************************************************" @@ -601,20 +631,10 @@ "QM region + cutoff larger than box", & "cannot continue, need larger box.") endif - !------ Check if QM region plus cutoff box hangs out of the box -! if( ( (xbnd1 > a ) .or. (ybnd1 > b ) .or. (zbnd1 > c ) ) .or. & -! ( (xbnd0 < zero) .or. (ybnd0 < zero) .or. (zbnd0 < zero) ) & -! )then -! call sander_bomb("QM_CHECK_PERIODIC", & -! "QM regoin + cutoff extends out of box", & -! "cannot continue, need to center QM region in box.") -! endif - bxbnd(1,1)=xbnd0 - bxbnd(2,1)=xbnd1 - bxbnd(1,2)=ybnd0 - bxbnd(2,2)=ybnd1 - bxbnd(1,3)=zbnd0 - bxbnd(2,3)=zbnd1 + + deallocate(tmpcrd,stat=ier) + REQUIRE(ier==0) + return end subroutine qm_check_periodic ------------------------------------------------------------------------------ Temporary Workarounds: Reimage the restart file before each QMMM MD restart. ********>Bugfix 38: Author: Gustavo Seabra, University of Florida Date: 09/07/2007 Programs: sander Description: This bugfix resolves the issue with the SMD module in which the program would generate and error if the moving distance was large (around 100 Angstroms). Fix: This patch acctually affects multiple files. Run it from the $AMBERHOME directory, with: $ patch -p0 -N -r patch_rejects < bugfix.36 ------------------------------------------------------------------------------ Created with the command: $ diff -C 5 src/sander/nmr.f_old src/sander/nmr.f ------------------------------------------------------------------------------ *** src/sander/nmr.f 2007-05-07 16:02:27.000000000 -0400 --- src/sander/nmr.f 2007-05-07 16:03:01.000000000 -0400 *************** *** 4006,4017 **** write(6,'(/2x,a)') 'rk2 should not be 0' endif r1=r2-100 r4=r3+100 ! r1a=r1 ! r4a=r4 drjar=(r2a-r2)/(nstep2-nstep1) endif !jar ! Check to make sure maximum allowable number of weight cards not exceeded --- 4006,4017 ---- write(6,'(/2x,a)') 'rk2 should not be 0' endif r1=r2-100 r4=r3+100 ! r1a=r2a-100 ! r4a=r3a+100 drjar=(r2a-r2)/(nstep2-nstep1) endif !jar ! Check to make sure maximum allowable number of weight cards not exceeded *** test/jar/mdout.jar.save_old 2007-08-29 15:28:51.000000000 -0400 --- test/jar/mdout.jar.save 2007-08-29 16:58:36.000000000 -0400 *************** *** 1,11 **** ------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 02/13/2007 at 17:33:44 [-O]verwriting output File Assignments: | MDIN: gbin | MDOUT: mdout.jar --- 1,11 ---- ------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 08/29/2007 at 16:57:21 [-O]verwriting output File Assignments: | MDIN: gbin | MDOUT: mdout.jar *************** *** 41,51 **** -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- ! | Flags: | New format PARM file being parsed. | Version = 1.000 Date = 07/12/01 Time = 15:10:28 NATOM = 640 NTYPES = 14 NBONH = 220 MBONA = 468 NTHETH = 500 MTHETA = 726 NPHIH = 918 MPHIA = 1226 NHPARM = 0 NPARM = 0 NNB = 3568 NRES = 20 --- 41,51 ---- -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- ! | Flags: MPI | New format PARM file being parsed. | Version = 1.000 Date = 07/12/01 Time = 15:10:28 NATOM = 640 NTYPES = 14 NBONH = 220 MBONA = 468 NTHETH = 500 MTHETA = 726 NPHIH = 918 MPHIA = 1226 NHPARM = 0 NPARM = 0 NNB = 3568 NRES = 20 *************** *** 54,70 **** IFBOX = 0 NMXRS = 35 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated ! | Real 33765 | Hollerith 3862 | Integer 52240 | Max Pairs 1 | nblistReal 0 | nblist Int 0 ! | Total 482 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN --- 54,70 ---- IFBOX = 0 NMXRS = 35 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Memory Use Allocated ! | Real 35725 | Hollerith 3862 | Integer 52240 | Max Pairs 1 | nblistReal 0 | nblist Int 0 ! | Total 498 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN *************** *** 138,155 **** Here are comments from the DISANG input file: ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -85.000 R2A= 20.000 R3A= 20.000 R4A= 115.000 RK2A=5000.000 RK3A= 5000.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --- 138,159 ---- Here are comments from the DISANG input file: ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -80.000 R2A= 20.000 R3A= 20.000 R4A= 120.000 RK2A=5000.000 RK3A= 5000.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 0 + | Atom division among processors: + | 0 320 640 + | Running AMBER/MPI version on 2 nodes + -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- *************** *** 304,339 **** ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ C4' RC 5 -- C4' RG 16: 20.017 20.000 0.017 1.417 d 0: 0 Total distance penalty: 1.417 - | RMS deviation from ideal bonds : 0.0280 - | RMS deviation from ideal angles: 4.219 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.04% of Total) ! | Calc gb radii 17.68 (30.09% of Gen B) ! | Calc gb diag 30.54 (51.96% of Gen B) ! | Calc gb off-diag 10.54 (17.94% of Gen B) ! | Other 0.00 ( 0.01% of Gen B) ! | Gen Born time 58.76 (100.0% of Nonbo) ! | Nonbond force 58.76 (97.64% of Force) ! | Bond/Angle/Dihedral 1.37 ( 2.27% of Force) ! | Other 0.05 ( 0.08% of Force) ! | Force time 60.18 (99.08% of Runmd) ! | Shake time 0.05 ( 0.08% of Runmd) ! | Verlet update time 0.50 ( 0.83% of Runmd) | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 60.74 (99.82% of Total) ! | Other 0.09 ( 0.15% of Total) ! | Total time 60.85 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 17:33:44.650 on 02/13/2007 ! | Setup done at 17:33:44.766 on 02/13/2007 ! | Run done at 17:34:45.509 on 02/13/2007 ! | wallclock() was called 24010 times --- 308,346 ---- ------------------------------------------------------------------------------ First atom Last atom curr. value target deviation penalty ------------------------------------------------------------------------------ C4' RC 5 -- C4' RG 16: 20.017 20.000 0.017 1.417 d 0: 0 Total distance penalty: 1.417 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! |>>>>>>>>PROFILE of Average TIMES>>>>>>>>> ! | Calc gb radii 12.38 (20.57% of Gen B) ! | Communicate gb radii 13.48 (22.39% of Gen B) ! | Calc gb diag 24.84 (41.25% of Gen B) ! | Calc gb off-diag 9.51 (15.78% of Gen B) ! | Other 0.01 ( 0.01% of Gen B) ! | Gen Born time 60.22 (100.0% of Nonbo) ! | Nonbond force 60.22 (87.08% of Force) ! | Bond/Angle/Dihedral 0.77 ( 1.12% of Force) ! | FRC Collect time 1.29 ( 1.86% of Force) ! | Other 6.88 ( 9.94% of Force) ! | Force time 69.16 (92.42% of Runmd) ! | Shake time 0.04 ( 0.05% of Runmd) ! | Verlet update time 2.90 ( 3.87% of Runmd) ! | CRD distribute time 2.73 ( 3.65% of Runmd) | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 74.83 (99.89% of Total) ! | Other 0.08 ( 0.11% of Total) ! | Total time 74.92 (100.0% of ALL ) ! ! | Number of list builds : 0 | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 16:57:21.497 on 08/29/2007 ! | Setup done at 16:57:21.562 on 08/29/2007 ! | Run done at 16:58:36.424 on 08/29/2007 ! | wallclock() was called 35010 times *** test/jar_multi/mdout.jar.000.save_old 2007-08-29 15:28:51.000000000 -0400 --- test/jar_multi/mdout.jar.000.save 2007-08-29 17:00:09.000000000 -0400 *************** *** 1,11 **** ------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 02/13/2007 at 18:14:06 [-O]verwriting output File Assignments: | MDIN: gbin.000 | MDOUT: mdout.jar.000 --- 1,11 ---- ------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 08/29/2007 at 16:58:40 [-O]verwriting output File Assignments: | MDIN: gbin.000 | MDOUT: mdout.jar.000 *************** *** 138,148 **** Here are comments from the DISANG input file: ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -85.000 R2A= 20.000 R3A= 20.000 R4A= 115.000 RK2A=5000.000 RK3A= 5000.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 Done reading weight changes/NMR restraints --- 138,148 ---- Here are comments from the DISANG input file: ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -80.000 R2A= 20.000 R3A= 20.000 R4A= 120.000 RK2A=5000.000 RK3A= 5000.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 Done reading weight changes/NMR restraints *************** *** 315,342 **** -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.03% of Total) ! | Calc gb radii 17.69 (30.58% of Gen B) ! | Calc gb diag 29.95 (51.77% of Gen B) ! | Calc gb off-diag 10.20 (17.63% of Gen B) ! | Other 0.01 ( 0.01% of Gen B) ! | Gen Born time 57.84 (100.0% of Nonbo) ! | Nonbond force 57.84 (97.61% of Force) ! | Bond/Angle/Dihedral 1.37 ( 2.31% of Force) ! | Other 0.05 ( 0.08% of Force) ! | Force time 59.26 (99.09% of Runmd) ! | Shake time 0.05 ( 0.09% of Runmd) ! | Verlet update time 0.49 ( 0.81% of Runmd) | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 59.81 (99.84% of Total) ! | Other 0.07 ( 0.12% of Total) ! | Total time 59.90 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 18:14:06.679 on 02/13/2007 ! | Setup done at 18:14:06.774 on 02/13/2007 ! | Run done at 18:15:06.581 on 02/13/2007 | wallclock() was called 33010 times --- 315,342 ---- -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.01 ( 0.01% of Total) ! | Calc gb radii 23.56 (27.15% of Gen B) ! | Calc gb diag 45.86 (52.85% of Gen B) ! | Calc gb off-diag 17.34 (19.99% of Gen B) ! | Other 0.00 ( 0.01% of Gen B) ! | Gen Born time 86.77 (100.0% of Nonbo) ! | Nonbond force 86.77 (98.29% of Force) ! | Bond/Angle/Dihedral 1.45 ( 1.64% of Force) ! | Other 0.06 ( 0.07% of Force) ! | Force time 88.29 (99.36% of Runmd) ! | Shake time 0.05 ( 0.06% of Runmd) ! | Verlet update time 0.50 ( 0.57% of Runmd) | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 88.85 (100.0% of Total) ! | Other 0.03 ( 0.03% of Total) ! | Total time 88.89 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 16:58:40.784 on 08/29/2007 ! | Setup done at 16:58:40.815 on 08/29/2007 ! | Run done at 17:00:09.670 on 08/29/2007 | wallclock() was called 33010 times *** test/jar_multi/mdout.jar.001.save_old 2007-08-29 15:28:51.000000000 -0400 --- test/jar_multi/mdout.jar.001.save 2007-08-29 17:00:09.000000000 -0400 *************** *** 1,11 **** ------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 02/13/2007 at 18:14:06 [-O]verwriting output File Assignments: | MDIN: gbin.001 | MDOUT: mdout.jar.001 --- 1,11 ---- ------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- ! | Run on 08/29/2007 at 16:58:40 [-O]verwriting output File Assignments: | MDIN: gbin.001 | MDOUT: mdout.jar.001 *************** *** 138,148 **** Here are comments from the DISANG input file: ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -85.000 R2A= 20.000 R3A= 20.000 R4A= 115.000 RK2A=5000.000 RK3A= 5000.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 Done reading weight changes/NMR restraints --- 138,148 ---- Here are comments from the DISANG input file: ****** C4' ( 134)-C4' ( 485) NSTEP1= 0 NSTEP2= 1000 R1 = -85.000 R2 = 15.000 R3 = 15.000 R4 = 115.000 RK2 =5000.000 RK3 = 5000.000 ! R1A= -80.000 R2A= 20.000 R3A= 20.000 R4A= 120.000 RK2A=5000.000 RK3A= 5000.000 Rcurr: 15.124 Rcurr-(R2+R3)/2: 0.124 MIN(Rcurr-R2,Rcurr-R3): 0.124 Number of restraints read = 1 Done reading weight changes/NMR restraints *************** *** 258,271 **** NMR restraints: Bond = 0.004 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.111645 -0.200871 -0.094889 NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 283.15 PRESS = 0.0 ! Etot = -3538.3784 EKtot = 478.2764 EPtot = -4016.6548 BOND = 195.3637 ANGLE = 337.5911 DIHED = 431.5481 1-4 NB = 169.2287 1-4 EEL = -2305.1135 VDWAALS = -326.8382 ! EELEC = -18.4199 EGB = -2503.6434 RESTRAINT = 3.6286 EAMBER (non-restraint) = -4020.2834 ------------------------------------------------------------------------------ NMR restraints: Bond = 3.629 Angle = 0.000 Torsion = 0.000 =============================================================================== --- 258,271 ---- NMR restraints: Bond = 0.004 Angle = 0.000 Torsion = 0.000 =============================================================================== | RE_POSITION Moving by -0.111645 -0.200871 -0.094889 NSTEP = 1000 TIME(PS) = 132.000 TEMP(K) = 283.15 PRESS = 0.0 ! Etot = -3538.3785 EKtot = 478.2764 EPtot = -4016.6548 BOND = 195.3637 ANGLE = 337.5911 DIHED = 431.5481 1-4 NB = 169.2287 1-4 EEL = -2305.1135 VDWAALS = -326.8382 ! EELEC = -18.4200 EGB = -2503.6434 RESTRAINT = 3.6286 EAMBER (non-restraint) = -4020.2834 ------------------------------------------------------------------------------ NMR restraints: Bond = 3.629 Angle = 0.000 Torsion = 0.000 =============================================================================== *************** *** 315,342 **** -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.02 ( 0.03% of Total) ! | Calc gb radii 17.54 (30.18% of Gen B) ! | Calc gb diag 30.07 (51.73% of Gen B) ! | Calc gb off-diag 10.51 (18.08% of Gen B) | Other 0.00 ( 0.01% of Gen B) ! | Gen Born time 58.12 (100.0% of Nonbo) ! | Nonbond force 58.13 (97.61% of Force) ! | Bond/Angle/Dihedral 1.37 ( 2.30% of Force) ! | Other 0.05 ( 0.08% of Force) ! | Force time 59.55 (99.10% of Runmd) ! | Shake time 0.05 ( 0.09% of Runmd) ! | Verlet update time 0.48 ( 0.80% of Runmd) | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 60.09 (99.85% of Total) ! | Other 0.08 ( 0.13% of Total) ! | Total time 60.18 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 18:14:06.679 on 02/13/2007 ! | Setup done at 18:14:06.774 on 02/13/2007 ! | Run done at 18:15:06.863 on 02/13/2007 | wallclock() was called 33010 times --- 315,342 ---- -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- ! | Read coords time 0.01 ( 0.01% of Total) ! | Calc gb radii 23.64 (27.22% of Gen B) ! | Calc gb diag 45.47 (52.36% of Gen B) ! | Calc gb off-diag 17.72 (20.41% of Gen B) | Other 0.00 ( 0.01% of Gen B) ! | Gen Born time 86.83 (100.0% of Nonbo) ! | Nonbond force 86.83 (98.14% of Force) ! | Bond/Angle/Dihedral 1.55 ( 1.75% of Force) ! | Other 0.10 ( 0.11% of Force) ! | Force time 88.48 (99.37% of Runmd) ! | Shake time 0.05 ( 0.06% of Runmd) ! | Verlet update time 0.50 ( 0.56% of Runmd) | Other 0.01 ( 0.01% of Runmd) ! | Runmd Time 89.04 (100.0% of Total) ! | Other 0.03 ( 0.03% of Total) ! | Total time 89.07 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 ! | Job began at 16:58:40.784 on 08/29/2007 ! | Setup done at 16:58:40.815 on 08/29/2007 ! | Run done at 17:00:09.855 on 08/29/2007 | wallclock() was called 33010 times ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 39: Author: Roberto Gomperts Date: 09/22/2007 Programs: pmemd Description: Acceleration code for GB calculations on Intel's Itanium2 (IA64) microprocessors. The code can be enabled for any architecture with -DGB_IA64_ACCEL pmemd's config_data/sgi_altix.ifort* files are patched to include this option and to make minor changes in compile and load flags Fix: apply the following patch to: amber9/src/pmemd/config_data/sgi_altix.ifort amber9/src/pmemd/config_data/sgi_altix.ifort.mpi amber9/src/pmemd/config_data/sgi_altix.ifort.nopar amber9/src/pmemd/src/gb_ene.fpp ------------------------------------------------------------------------------ --- src/pmemd/config_data/sgi_altix.ifort 2007-09-22 13:00:45.035253903 -0700 +++ src/pmemd/config_data/sgi_altix.ifort 2007-09-22 12:57:16.565915164 -0700 @@ -1,20 +1,20 @@ DIRFRC_DEFINES = -DSLOW_INDIRECTVEC CPP = /lib/cpp CPPFLAGS = -traditional -P -F90_DEFINES = +F90_DEFINES = -DGB_IA64_ACCEL F90 = ifort MODULE_SUFFIX = mod F90FLAGS = -c -auto F90_OPT_DBG = -g -traceback -F90_OPT_LO = -IPF_fma -ftz -tpp2 -ip -O0 -F90_OPT_MED = -IPF_fma -ftz -tpp2 -ip -O2 -F90_OPT_HI = -IPF_fma -ftz -tpp2 -ip -O3 +F90_OPT_LO = -IPF_fma -ftz -ip -O0 +F90_OPT_MED = -IPF_fma -ftz -ip -O2 +F90_OPT_HI = -IPF_fma -ftz -ip -O3 F90_OPT_DFLT = $(F90_OPT_HI) -CC = gcc +CC = icc CFLAGS = -LOAD = ifort -LOADFLAGS = -LOADLIBS = -limf -Wl,-rpath=$(IFORT_RPATH) +LOAD = ifort +LOADFLAGS = -i-static +LOADLIBS = -Wl,-rpath=$(IFORT_RPATH) --- src/pmemd/config_data/sgi_altix.ifort.mpi 2007-09-22 13:00:45.045019784 -0700 +++ src/pmemd/config_data/sgi_altix.ifort.mpi 2007-09-22 12:57:16.565915164 -0700 @@ -5,20 +5,20 @@ CPP = /lib/cpp CPPFLAGS = -traditional -P -F90_DEFINES = +F90_DEFINES = -DGB_IA64_ACCEL F90 = ifort MODULE_SUFFIX = mod F90FLAGS = -c -auto F90_OPT_DBG = -g -traceback -F90_OPT_LO = -IPF_fma -ftz -tpp2 -ip -O0 -F90_OPT_MED = -IPF_fma -ftz -tpp2 -ip -O2 -F90_OPT_HI = -IPF_fma -ftz -tpp2 -ip -O3 +F90_OPT_LO = -IPF_fma -ftz -ip -O0 +F90_OPT_MED = -IPF_fma -ftz -ip -O2 +F90_OPT_HI = -IPF_fma -ftz -ip -O3 F90_OPT_DFLT = $(F90_OPT_HI) -CC = gcc +CC = icc CFLAGS = LOAD = ifort -LOADFLAGS = -LOADLIBS = -limf -Wl,-rpath=$(IFORT_RPATH) +LOADFLAGS = -i-static +LOADLIBS = -Wl,-rpath=$(IFORT_RPATH) --- src/pmemd/config_data/sgi_altix.ifort.nopar 2007-09-22 13:00:45.052832489 -0700 +++ src/pmemd/config_data/sgi_altix.ifort.nopar 2007-09-22 12:57:16.573727869 -0700 @@ -5,20 +5,20 @@ CPP = /lib/cpp CPPFLAGS = -traditional -P -F90_DEFINES = -DSKINNB_DEF=2.0 +F90_DEFINES = -DSKINNB_DEF=2.0 -DGB_IA64_ACCEL F90 = ifort MODULE_SUFFIX = mod F90FLAGS = -c -auto F90_OPT_DBG = -g -traceback -F90_OPT_LO = -IPF_fma -ftz -tpp2 -ip -O0 -F90_OPT_MED = -IPF_fma -ftz -tpp2 -ip -O2 -F90_OPT_HI = -IPF_fma -ftz -tpp2 -ip -O3 +F90_OPT_LO = -IPF_fma -ftz -ip -O0 +F90_OPT_MED = -IPF_fma -ftz -ip -O2 +F90_OPT_HI = -IPF_fma -ftz -ip -O3 F90_OPT_DFLT = $(F90_OPT_HI) -CC = gcc +CC = icc CFLAGS = LOAD = ifort -LOADFLAGS = -LOADLIBS = -limf -Wl,-rpath=$(IFORT_RPATH) +LOADFLAGS = -i-static +LOADLIBS = -Wl,-rpath=$(IFORT_RPATH) --- src/pmemd/src/gb_ene.fpp 2007-09-22 13:01:19.449243081 -0700 +++ src/pmemd/src/gb_ene.fpp 2007-09-22 12:56:26.312643076 -0700 @@ -1,4 +1,6 @@ #include "copyright.i" +#ifndef GB_IA64_ACCEL +! Original GB code !******************************************************************************* ! @@ -1413,3 +1415,2243 @@ end subroutine calc_born_radii end module gb_ene_mod +! End of Original GB code +#else +! "Accelerated" GB code. Target architecture is Itanium2 (ia64) +! Roberto Gomperts +! SGI +! September 2007 +!******************************************************************************* +! +! Module: gb_ene_mod +! +! Description: +! +!******************************************************************************* + +module gb_ene_mod + + use gbl_datatypes_mod + + implicit none + +! Global data definitions: + + double precision, allocatable, save :: gbl_rbmax(:) + double precision, allocatable, save :: gbl_rbmin(:) + double precision, allocatable, save :: gbl_rbave(:) + double precision, allocatable, save :: gbl_rbfluct(:) + +! Private data definitions: + + double precision, allocatable, save, private :: reff(:) + double precision, allocatable, save, private :: psi(:) + double precision, allocatable, save, private :: rjx(:) + double precision, allocatable, save, private :: r2x(:) + double precision, allocatable, save, private :: sumdeijda(:) + double precision, allocatable, save, private :: vectmp1(:) + double precision, allocatable, save, private :: vectmp2(:) + double precision, allocatable, save, private :: vectmp3(:) + double precision, allocatable, save, private :: vectmp4(:) + double precision, allocatable, save, private :: vectmp5(:) + + logical, allocatable, save, private :: skipv(:) + + integer, allocatable, save, private :: jj(:) + integer, allocatable, save, private :: neck_idx(:) + + ! gb_neckcut: 2.8d0 (diameter of water) is "correct" value but + ! larger values give smaller discontinuities at the cut: + + double precision, parameter :: gb_neckcut = 6.8d0 + + ! Lookup tables for position (atom separation, r) and value of the maximum + ! of the neck function for given atomic radii ri and rj. Values of neck + ! maximum are already divided by 4*Pi to save time. Values are given + ! for each 0.05 angstrom between 1.0 and 2.0 (inclusive), so map to index + ! with dnint((r-1.0)*20)). Values were numerically determined in + ! Mathematica; note FORTRAN column-major array storage, so the data below + ! may be transposed from how you might expect it. + + double precision, parameter :: neckMaxPos(0:20,0:20) = reshape((/ & + 2.26685,2.32548,2.38397,2.44235,2.50057,2.55867,2.61663,2.67444, & + 2.73212,2.78965,2.84705,2.9043,2.96141,3.0184,3.07524,3.13196, & + 3.18854,3.24498,3.30132,3.35752,3.4136, & + 2.31191,2.37017,2.4283,2.48632,2.5442,2.60197,2.65961,2.71711, & + 2.77449,2.83175,2.88887,2.94586,3.00273,3.05948,3.1161,3.1726, & + 3.22897,3.28522,3.34136,3.39738,3.45072, & + 2.35759,2.41549,2.47329,2.53097,2.58854,2.646,2.70333,2.76056, & + 2.81766,2.87465,2.93152,2.98827,3.0449,3.10142,3.15782,3.21411, & + 3.27028,3.32634,3.3823,3.43813,3.49387, & + 2.4038,2.46138,2.51885,2.57623,2.63351,2.69067,2.74773,2.80469, & + 2.86152,2.91826,2.97489,3.0314,3.08781,3.1441,3.20031,3.25638, & + 3.31237,3.36825,3.42402,3.4797,3.53527, & + 2.45045,2.50773,2.56492,2.62201,2.679,2.7359,2.7927,2.8494,2.90599, & + 2.9625,3.0189,3.07518,3.13138,3.18748,3.24347,3.29937,3.35515, & + 3.41085,3.46646,3.52196,3.57738, & + 2.4975,2.5545,2.61143,2.66825,2.72499,2.78163,2.83818,2.89464, & + 2.95101,3.00729,3.06346,3.11954,3.17554,3.23143,3.28723,3.34294, & + 3.39856,3.45409,3.50952,3.56488,3.62014, & + 2.54489,2.60164,2.6583,2.71488,2.77134,2.8278,2.88412,2.94034, & + 2.9965,3.05256,3.10853,3.16442,3.22021,3.27592,3.33154,3.38707, & + 3.44253,3.49789,3.55316,3.60836,3.66348, & + 2.59259,2.6491,2.70553,2.76188,2.81815,2.87434,2.93044,2.98646, & + 3.04241,3.09827,3.15404,3.20974,3.26536,3.32089,3.37633,3.4317, & + 3.48699,3.54219,3.59731,3.65237,3.70734, & + 2.64054,2.69684,2.75305,2.80918,2.86523,2.92122,2.97712,3.03295, & + 3.0887,3.14437,3.19996,3.25548,3.31091,3.36627,3.42156,3.47677, & + 3.5319,3.58695,3.64193,3.69684,3.75167, & + 2.68873,2.74482,2.80083,2.85676,2.91262,2.96841,3.02412,3.07976, & + 3.13533,3.19082,3.24623,3.30157,3.35685,3.41205,3.46718,3.52223, & + 3.57721,3.63213,3.68696,3.74174,3.79644, & + 2.73713,2.79302,2.84884,2.90459,2.96027,3.01587,3.0714,3.12686, & + 3.18225,3.23757,3.29282,3.34801,3.40313,3.45815,3.51315,3.56805, & + 3.6229,3.67767,3.73237,3.78701,3.84159, & + 2.78572,2.84143,2.89707,2.95264,3.00813,3.06356,3.11892,3.17422, & + 3.22946,3.28462,3.33971,3.39474,3.44971,3.5046,3.55944,3.61421, & + 3.66891,3.72356,3.77814,3.83264,3.8871, & + 2.83446,2.89,2.94547,3.00088,3.05621,3.11147,3.16669,3.22183, & + 3.27689,3.33191,3.38685,3.44174,3.49656,3.55132,3.60602,3.66066, & + 3.71523,3.76975,3.82421,3.8786,3.93293, & + 2.88335,2.93873,2.99404,3.04929,3.10447,3.15959,3.21464,3.26963, & + 3.32456,3.37943,3.43424,3.48898,3.54366,3.5983,3.65287,3.70737, & + 3.76183,3.81622,3.87056,3.92484,3.97905, & + 2.93234,2.9876,3.04277,3.09786,3.15291,3.20787,3.26278,3.31764, & + 3.37242,3.42716,3.48184,3.53662,3.591,3.64551,3.69995,3.75435, & + 3.80867,3.86295,3.91718,3.97134,4.02545, & + 2.98151,3.0366,3.09163,3.14659,3.20149,3.25632,3.3111,3.36581, & + 3.42047,3.47507,3.52963,3.58411,3.63855,3.69293,3.74725,3.80153, & + 3.85575,3.90991,3.96403,4.01809,4.07211, & + 3.03074,3.08571,3.14061,3.19543,3.25021,3.30491,3.35956,3.41415, & + 3.46869,3.52317,3.57759,3.63196,3.68628,3.74054,3.79476,3.84893, & + 3.90303,3.95709,4.01111,4.06506,4.11897, & + 3.08008,3.13492,3.1897,3.2444,3.29905,3.35363,3.40815,3.46263, & + 3.51704,3.57141,3.62572,3.67998,3.73418,3.78834,3.84244,3.8965, & + 3.95051,4.00447,4.05837,4.11224,4.16605, & + 3.12949,3.18422,3.23888,3.29347,3.348,3.40247,3.45688,3.51124, & + 3.56554,3.6198,3.674,3.72815,3.78225,3.83629,3.8903,3.94425, & + 3.99816,4.05203,4.10583,4.15961,4.21333, & + 3.17899,3.23361,3.28815,3.34264,3.39706,3.45142,3.50571,3.55997, & + 3.61416,3.66831,3.72241,3.77645,3.83046,3.8844,3.93831,3.99216, & + 4.04598,4.09974,4.15347,4.20715,4.26078, & + 3.22855,3.28307,3.33751,3.39188,3.4462,3.50046,3.55466,3.6088, & + 3.6629,3.71694,3.77095,3.82489,3.8788,3.93265,3.98646,4.04022, & + 4.09395,4.14762,4.20126,4.25485,4.3084 & + /), (/21,21/)) + + double precision, parameter :: neckMaxVal(0:20,0:20) = reshape((/ & + 0.0381511,0.0338587,0.0301776,0.027003,0.0242506,0.0218529, & + 0.0197547,0.0179109,0.0162844,0.0148442,0.0135647,0.0124243, & + 0.0114047,0.0104906,0.00966876,0.008928,0.0082587,0.00765255, & + 0.00710237,0.00660196,0.00614589, & + 0.0396198,0.0351837,0.0313767,0.0280911,0.0252409,0.0227563, & + 0.0205808,0.0186681,0.0169799,0.0154843,0.014155,0.0129696, & + 0.0119094,0.0109584,0.0101031,0.00933189,0.0086348,0.00800326, & + 0.00742986,0.00690814,0.00643255, & + 0.041048,0.0364738,0.0325456,0.0291532,0.0262084,0.0236399, & + 0.0213897,0.0194102,0.0176622,0.0161129,0.0147351,0.0135059, & + 0.0124061,0.0114192,0.0105312,0.00973027,0.00900602,0.00834965, & + 0.0077535,0.00721091,0.00671609, & + 0.0424365,0.0377295,0.0336846,0.0301893,0.0271533,0.0245038, & + 0.0221813,0.0201371,0.018331,0.0167295,0.0153047,0.014033, & + 0.0128946,0.0118727,0.0109529,0.0101229,0.00937212,0.00869147, & + 0.00807306,0.00751003,0.00699641, & + 0.0437861,0.0389516,0.0347944,0.0311998,0.0280758,0.0253479, & + 0.0229555,0.0208487,0.0189864,0.0173343,0.0158637,0.0145507, & + 0.0133748,0.0123188,0.0113679,0.0105096,0.0097329,0.00902853, & + 0.00838835,0.00780533,0.0072733, & + 0.0450979,0.0401406,0.0358753,0.0321851,0.0289761,0.0261726, & + 0.0237125,0.0215451,0.0196282,0.017927,0.0164121,0.0150588, & + 0.0138465,0.0127573,0.0117761,0.0108902,0.0100882,0.00936068, & + 0.00869923,0.00809665,0.00754661, & + 0.0463729,0.0412976,0.0369281,0.0331456,0.0298547,0.026978, & + 0.0244525,0.0222264,0.0202567,0.0185078,0.0169498,0.0155575, & + 0.0143096,0.0131881,0.0121775,0.0112646,0.010438,0.00968781, & + 0.00900559,0.00838388,0.00781622, & + 0.0476123,0.0424233,0.0379534,0.034082,0.0307118,0.0277645, & + 0.0251757,0.0228927,0.0208718,0.0190767,0.0174768,0.0160466, & + 0.0147642,0.0136112,0.0125719,0.0116328,0.0107821,0.0100099, & + 0.00930735,0.00866695,0.00808206, & + 0.0488171,0.0435186,0.038952,0.0349947,0.0315481,0.0285324, & + 0.0258824,0.0235443,0.0214738,0.0196339,0.0179934,0.0165262, & + 0.0152103,0.0140267,0.0129595,0.0119947,0.0111206,0.0103268, & + 0.00960445,0.00894579,0.00834405, & + 0.0499883,0.0445845,0.0399246,0.0358844,0.032364,0.0292822, & + 0.0265729,0.0241815,0.0220629,0.0201794,0.0184994,0.0169964, & + 0.0156479,0.0144345,0.0133401,0.0123504,0.0114534,0.0106386, & + 0.00989687,0.00922037,0.00860216, & + 0.0511272,0.0456219,0.040872,0.0367518,0.0331599,0.0300142, & + 0.0272475,0.0248045,0.0226392,0.0207135,0.0189952,0.0174574, & + 0.0160771,0.0148348,0.0137138,0.0126998,0.0117805,0.0109452, & + 0.0101846,0.00949067,0.00885636, & + 0.0522348,0.0466315,0.0417948,0.0375973,0.0339365,0.030729, & + 0.0279067,0.0254136,0.023203,0.0212363,0.0194809,0.0179092, & + 0.016498,0.0152275,0.0140807,0.013043,0.012102,0.0112466, & + 0.0104676,0.00975668,0.00910664, & + 0.0533123,0.0476145,0.042694,0.0384218,0.0346942,0.0314268, & + 0.0285507,0.026009,0.0237547,0.0217482,0.0199566,0.018352, & + 0.0169108,0.0156128,0.0144408,0.0133801,0.0124179,0.011543, & + 0.010746,0.0100184,0.00935302, & + 0.0543606,0.0485716,0.04357,0.0392257,0.0354335,0.0321082, & + 0.02918,0.0265913,0.0242943,0.0222492,0.0204225,0.0187859, & + 0.0173155,0.0159908,0.0147943,0.0137111,0.0127282,0.0118343, & + 0.0110197,0.0102759,0.00959549, & + 0.0553807,0.0495037,0.0444239,0.0400097,0.0361551,0.0327736, & + 0.0297949,0.0271605,0.0248222,0.0227396,0.0208788,0.0192111, & + 0.0177122,0.0163615,0.0151413,0.0140361,0.013033,0.0121206, & + 0.0112888,0.0105292,0.00983409, & + 0.0563738,0.0504116,0.0452562,0.0407745,0.0368593,0.0334235, & + 0.0303958,0.0277171,0.0253387,0.0232197,0.0213257,0.0196277, & + 0.0181013,0.0167252,0.0154817,0.0143552,0.0133325,0.0124019, & + 0.0115534,0.0107783,0.0100688, & + 0.0573406,0.0512963,0.0460676,0.0415206,0.0375468,0.0340583, & + 0.030983,0.0282614,0.0258441,0.0236896,0.0217634,0.020036, & + 0.0184826,0.017082,0.0158158,0.0146685,0.0136266,0.0126783, & + 0.0118135,0.0110232,0.0102998, & + 0.0582822,0.0521584,0.0468589,0.0422486,0.038218,0.0346784, & + 0.0315571,0.0287938,0.0263386,0.0241497,0.0221922,0.0204362, & + 0.0188566,0.0174319,0.0161437,0.0149761,0.0139154,0.0129499, & + 0.0120691,0.0112641,0.0105269, & + 0.0591994,0.0529987,0.0476307,0.042959,0.0388734,0.0352843, & + 0.0321182,0.0293144,0.0268225,0.0246002,0.0226121,0.0208283, & + 0.0192232,0.0177751,0.0164654,0.015278,0.0141991,0.0132167, & + 0.0123204,0.0115009,0.0107504, & + 0.0600932,0.053818,0.0483836,0.0436525,0.0395136,0.0358764, & + 0.0326669,0.0298237,0.0272961,0.0250413,0.0230236,0.0212126, & + 0.0195826,0.0181118,0.0167811,0.0155744,0.0144778,0.0134789, & + 0.0125673,0.0117338,0.0109702, & + 0.0609642,0.0546169,0.0491183,0.0443295,0.0401388,0.036455, & + 0.0332033,0.030322,0.0277596,0.0254732,0.0234266,0.0215892, & + 0.0199351,0.018442,0.0170909,0.0158654,0.0147514,0.0137365, & + 0.0128101,0.0119627,0.0111863 & + /), (/21,21/)) + +! Arrays for GB_ACCELeration + integer, allocatable, save, private :: ktmp(:,:), kktmp(:,:) + integer, parameter :: kcases=10, kkcases=6 + + integer, save, private :: kcase, case_radii(kcases) + +contains + +!******************************************************************************* +! +! Subroutine: final_gb_setup +! +! Description: +! +!******************************************************************************* + +subroutine final_gb_setup(atm_cnt, num_ints, num_reals) + + use gbl_constants_mod + use mdin_ctrl_dat_mod + use parallel_dat_mod + use pmemd_lib_mod + use prmtop_dat_mod + + implicit none + +! Formal arguments: + + integer :: atm_cnt + + ! num_ints and num_reals are used to return allocation counts. Don't zero. + + integer, intent(in out) :: num_ints, num_reals + +! Local variables: + + integer :: alloc_failed + integer :: i + + allocate(reff(atm_cnt), & + psi(atm_cnt), & + rjx(atm_cnt), & + r2x(atm_cnt), & + sumdeijda(atm_cnt), & + vectmp1(atm_cnt), & + vectmp2(atm_cnt), & + vectmp3(atm_cnt), & + vectmp4(atm_cnt), & + vectmp5(atm_cnt), & + jj(atm_cnt), & + ktmp(atm_cnt,kcases), & + kktmp(atm_cnt,kkcases), & + skipv(atm_cnt), & + stat = alloc_failed) + + if (alloc_failed .ne. 0) call setup_alloc_error + + num_reals = num_reals + size(reff) + & + size(psi) + & + size(rjx) + & + size(r2x) + & + size(sumdeijda) + & + size(vectmp1) + & + size(vectmp2) + & + size(vectmp3) + & + size(vectmp4) + & + size(vectmp5) + + num_ints = num_ints + size(jj) + & + size(ktmp) + & + size(kktmp) + & + size(skipv) ! logical assumed same size as integer. + + if (rbornstat .ne. 0) then + + allocate(gbl_rbmax(atm_cnt), & + gbl_rbmin(atm_cnt), & + gbl_rbave(atm_cnt), & + gbl_rbfluct(atm_cnt), & + stat = alloc_failed) + + if (alloc_failed .ne. 0) call setup_alloc_error + + num_reals = num_reals + size(gbl_rbmax) + & + size(gbl_rbmin) + & + size(gbl_rbave) + & + size(gbl_rbfluct) + + + gbl_rbmax(:) = 0.d0 + gbl_rbmin(:) = 999.d0 + gbl_rbave(:) = 0.d0 + gbl_rbfluct(:) = 0.d0 + + end if + + if (igb .eq. 7) then + + allocate(neck_idx(atm_cnt), & + stat = alloc_failed) + + if (alloc_failed .ne. 0) call setup_alloc_error + + num_ints = num_ints + size(neck_idx) + + ! Some final error checking before run start for igb 7 + + do i = 1, atm_cnt + + neck_idx(i) = dnint((atm_gb_radii(i) - 1.d0) * 20.d0) + + if (neck_idx(i) .lt. 0 .or. neck_idx(i) .gt. 20) then + + if (master) then + write(mdout, '(a,a,i6,a,f7.3,a)') error_hdr, 'Atom ', i, & + ' has a radius (', atm_gb_radii(i), ') outside the allowed range of' + write(mdout, '(a,a,a)') extra_line_hdr, & + '1.0 - 2.0 angstrom for igb=7. ', & + 'Regenerate prmtop with bondi radii.' + end if + + call mexit(mdout, 1) + + end if + + end do + + end if + + return + +end subroutine final_gb_setup + +!******************************************************************************* +! +! Subroutine: gb_ene +! +! Description: Calculate forces, energies based on Generalized Born. +! +! Compute nonbonded interactions with a generalized Born model, +! getting the "effective" Born radii via the approximate pairwise method +! Use Eqs 9-11 of Hawkins, Cramer, Truhlar, J. Phys. Chem. 100:19824 +! (1996). Aside from the scaling of the radii, this is the same +! approach developed in Schaefer and Froemmel, JMB 216:1045 (1990). +! +! The input coordinates are in the "x" array, and the forces in "f" +! get updated; energy components are returned in "egb", "eelt" and +! "evdw". +! +! Input parameters for the generalized Born model are "rborn(i)", the +! intrinsic dielectric radius of atom "i", and "fs(i)", which is +! set (in init_prmtop_dat()) to (rborn(i) - offset)*si. +! +! Input parameters for the "gas-phase" electrostatic energies are +! the charges, in the "charge()" array. +! +! Input parameters for the van der Waals terms are "cn1()" and "cn2()", +! containing LJ 12-6 parameters, and "asol" and "bsol" containing +! LJ 12-10 parameters. (The latter are not used in 1994 and later +! forcefields.) The "iac" and "ico" arrays are used to point into +! these matrices of coefficients. +! +! The "numex" and "natex" arrays are used to find "excluded" pairs of +! atoms, for which gas-phase electrostatics and LJ terms are skipped; +! note that GB terms are computed for all pairs of atoms. +! +! The code also supports a multiple-time-step facility in which: +! +! Pairs closer than sqrt(cut_inner) are evaluated every nrespai steps, pairs +! between sqrt(cut_inner) and sqrt(cut) are evaluated every nrespa steps, +! and pairs beyond sqrt(cut) are ignored +! +! The forces arising from the derivatives of the GB terms with respect +! to the effective Born radii are evaluated every nrespa steps. +! +! The surface-area dependent term is evaluated every nrespa steps. +! +! The effective radii are only updated every nrespai steps +! +! (Be careful with the above: what seems to work is dt=0.001, +! nrespai=2, nrespa=4; anything beyond this seems dangerous.) +! +! Written 1999-2000, primarily by D.A. Case, with help from C. Brooks, +! T. Simonson, R. Sinkovits and V. Tsui. The LCPO implementation +! was written by V. Tsui. +! +! Vectorization and optimization 1999-2000, primarily by C. P. Sosa, +! T. Hewitt, and D. A. Case. Work presented at CUG Fall of 2000. +! +! NOTE - in the old sander code, the Generalized Born energy was calc'd +! and returned as epol; here we rename this egb and will pass it +! all the way out to the run* routines with this name. +! +!******************************************************************************* + +subroutine gb_ene(crd, frc, rborn, fs, charge, iac, ico, numex, & + natex, atm_cnt, natbel, egb, eelt, evdw, irespa) + + use mdin_ctrl_dat_mod + use parallel_dat_mod + use prmtop_dat_mod + use timers_mod + + implicit none + +! Formal arguments: + + double precision :: crd(*) + double precision :: frc(*) + double precision :: rborn(*) + double precision :: fs(*) + double precision :: charge(*) + integer :: iac(*) + integer :: ico(*) + integer :: numex(*) + integer :: natex(*) + integer :: atm_cnt + integer :: natbel + double precision :: egb, eelt, evdw + integer, intent(in) :: irespa + +! Local variables: + + double precision :: cut2, cut_inner2 ! + double precision :: extdiel_inv ! + double precision :: intdiel_inv ! + double precision :: ri, rj ! + double precision :: ri1i + double precision :: xij, yij, zij ! + double precision :: dij1i, dij2i, dij3i ! + double precision :: r2 ! + double precision :: dij ! + double precision :: sj, sj2 ! + double precision :: frespa ! + double precision :: qi, qiqj ! + double precision :: dumx, dumy, dumz ! + double precision :: fgbi ! + double precision :: rinv, r2inv, r6inv, r10inv ! + double precision :: fgbk ! + double precision :: expmkf ! + double precision :: dl ! + double precision :: de ! + double precision :: e ! + double precision :: temp1 ! + double precision :: temp4, temp5, temp6, temp7 ! + double precision :: eel ! + double precision :: f6, f12, f10 ! + double precision :: dedx, dedy, dedz ! + double precision :: qi2h, qid2h ! + double precision :: datmp ! + double precision :: thi, thi2 ! + double precision :: f_x, f_y, f_z ! + double precision :: f_xi, f_yi, f_zi ! + double precision :: xi, yi, zi ! + double precision :: dumbo ! + double precision :: tmpsd ! + + ! Variables needed for smooth integration cutoff in Reff: + + double precision :: rgbmax1i ! + double precision :: rgbmax2i ! + double precision :: rgbmaxpsmax2 ! + + ! Scratch variables used for calculating neck correction: + + double precision :: mdist + double precision :: mdist2 + double precision :: mdist3 + double precision :: mdist5 + double precision :: mdist6 + + ! Stuff for alpb: + + double precision :: alpb_beta + double precision :: one_arad_beta + double precision :: gb_kappa_inv + ! Alpha prefactor for alpb_alpha: + double precision, parameter :: alpb_alpha = 0.571412d0 + + integer :: icount + integer :: i, j, k + integer :: kk1 + integer :: max_i + integer :: iaci + integer :: iexcl, jexcl + integer :: jexcl_last + integer :: jjv + integer :: ic + integer :: j3 + logical :: onstep + + ! FGB taylor coefficients follow + ! from A to H : + ! 1/3 , 2/5 , 3/7 , 4/9 , 5/11 + ! 4/3 , 12/5 , 24/7 , 40/9 , 60/11 + + double precision, parameter :: te = 4.d0 / 3.d0 + double precision, parameter :: tf = 12.d0 / 5.d0 + double precision, parameter :: tg = 24.d0 / 7.d0 + double precision, parameter :: th = 40.d0 / 9.d0 + double precision, parameter :: thh = 60.d0 / 11.d0 + + ! A few other variables and arrays to avoid branching + + egb = 0.d0 + eelt = 0.d0 + evdw = 0.d0 + + if (mod(irespa, nrespai) .ne. 0) return + + cut2 = gb_cutoff * gb_cutoff + cut_inner2 = cut_inner * cut_inner + onstep = mod(irespa, nrespa) .eq. 0 + + if (alpb .eq. 0) then + ! Standard Still's GB + extdiel_inv = 1.d0 / extdiel + intdiel_inv = 1.d0 / intdiel + else + ! Sigalov Onufriev ALPB (epsilon-dependent GB): + alpb_beta = alpb_alpha * (intdiel / extdiel) + extdiel_inv = 1.d0 / (extdiel * (1.d0 + alpb_beta)) + intdiel_inv = 1.d0 / (intdiel * (1.d0 + alpb_beta)) + one_arad_beta = alpb_beta / arad + if (gb_kappa .ne. 0.d0) gb_kappa_inv = 1.d0 / gb_kappa + end if + + max_i = atm_cnt + if (natbel .gt. 0) max_i = natbel + + ! Smooth "cut-off" in calculating GB effective radii. + ! Implemented by Andreas Svrcek-Seiler and Alexey Onufriev. + ! The integration over solute is performed up to rgbmax and includes + ! parts of spheres; that is an atom is not just "in" or "out", as + ! with standard non-bonded cut. As a result, calculated effective + ! radii are less than rgbmax. This saves time, and there is no + ! discontinuity in dReff / drij. + + ! Only the case rgbmax > 5*max(sij) = 5*gb_fs_max ~ 9A is handled; this is + ! enforced in mdread(). Smaller values would not make much physical + ! sense anyway. + + rgbmax1i = 1.d0 / rgbmax + rgbmax2i = rgbmax1i * rgbmax1i + rgbmaxpsmax2 = (rgbmax + gb_fs_max)**2 + + !--------------------------------------------------------------------------- + ! Step 1: loop over pairs of atoms to compute the effective Born radii. + !--------------------------------------------------------------------------- + + if (irespa .lt. 2 .or. mod(irespa, nrespai) .eq. 0) & + call calc_born_radii(atm_cnt, crd, fs, rborn) + + !-------------------------------------------------------------------------- + ! + ! Step 2: Loop over all pairs of atoms, computing the gas-phase + ! electrostatic energies, the LJ terms, and the off-diagonal + ! GB terms. Also accumulate the derivatives of these off- + ! diagonal terms with respect to the inverse effective radii, + ! sumdeijda(k) will hold sum over i, j>i (deij / dak), where + ! "ak" is the inverse of the effective radius for atom "k". + ! + ! Update the forces with the negative derivatives of the + ! gas-phase terms, plus the derivatives of the explicit + ! distance dependence in Fgb, i.e. the derivatives of the + ! GB energy terms assuming that the effective radii are constant. + ! + !-------------------------------------------------------------------------- + + sumdeijda(1:atm_cnt) = 0.d0 + + ! Note: this code assumes that the belly atoms are the first natbel + ! atoms...this is checked in mdread. + + iexcl = 1 +#ifdef MPI + do i = 1, mytaskid + iexcl = iexcl + numex(i) + end do +#endif + +#ifdef MPI + do i = mytaskid + 1, max_i, numtasks +#else + do i = 1, max_i +#endif + xi = crd(3 * i - 2) + yi = crd(3 * i - 1) + zi = crd(3 * i) + qi = charge(i) + ri = reff(i) + iaci = ntypes * (iac(i) - 1) + jexcl = iexcl + jexcl_last = iexcl + numex(i) - 1 + + dumx = 0.d0 + dumy = 0.d0 + dumz = 0.d0 + + ! check the exclusion list for eel and vdw: + + do k = i + 1, atm_cnt + skipv(k) = .false. + end do + do jjv = jexcl, jexcl_last + skipv(natex(jjv)) = .true. + end do + + icount = 0 + do j = i + 1, atm_cnt + + xij = xi - crd(3 * j - 2) + yij = yi - crd(3 * j - 1) + zij = zi - crd(3 * j) + r2 = xij * xij + yij * yij + zij * zij + if (r2 .gt. cut2) cycle + if (.not. onstep .and. r2 .gt. cut_inner2) cycle + + icount = icount + 1 + jj(icount) = j + r2x(icount) = r2 + rjx(icount) = reff(j) + + end do + + vectmp1(1:icount) = 4.d0 * ri * rjx(1:icount) + call vdinv(icount, vectmp1, vectmp1) + vectmp1(1:icount) = -r2x(1:icount) * vectmp1(1:icount) + call vdexp(icount, vectmp1, vectmp1) + ! vectmp1 now contains exp(-rij^2/[4*ai*aj]) + vectmp3(1:icount) = r2x(1:icount) + rjx(1:icount) * ri * vectmp1(1:icount) + ! vectmp3 now contains fij + call vdinvsqrt(icount, vectmp3, vectmp2) + ! vectmp2 now contains 1/fij + + if (gb_kappa .ne. 0.d0) then + call vdinv(icount, vectmp2, vectmp3) + vectmp3(1:icount) = -gb_kappa * vectmp3(1:icount) + call vdexp(icount, vectmp3, vectmp4) + ! vectmp4 now contains exp(-kappa*fij) + end if + + call vdinvsqrt(icount, r2x, vectmp5) ! 1/rij + + ! vectmp1 = exp(-rij^2/[4*ai*aj]) + ! vectmp2 = 1/fij + ! vectmp3 = -kappa*fij - if kappa .ne. 0.d0, otherwise .eq. fij + ! vectmp4 = exp(-kappa*fij) + ! vectmp5 = 1/rij + + ! Start first outer loop + ! Separate 4 combinations of gb_kappa and alpb + + if (gb_kappa .eq. 0.d0) then + if (alpb.eq.1) then ! gb_kappa == 0.0d0 && alpb == 1 + !dir$ ivdep + do k = 1, icount + + j = jj(k) + xij = xi - crd(3 * j - 2) + yij = yi - crd(3 * j - 1) + zij = zi - crd(3 * j) + r2 = r2x(k) + qiqj = qi * charge(j) + + fgbk = 0.d0 + expmkf = extdiel_inv + + dl = intdiel_inv - expmkf + fgbi = vectmp2(k) ! 1.d0/fij + e = -qiqj * dl * (fgbi + one_arad_beta) + egb = egb + e + + temp4 = fgbi * fgbi * fgbi ! 1.d0/fij^3 + + ! [here, and in the gas-phase part, "de" contains -(1/r)(dE/dr)] + + temp6 = -qiqj * temp4 * (dl + fgbk) + + ! -qiqj/fij^3*[1/Ein - e(-Kfij)/Eout) -kappa*fij* + ! exp(-kappa*fij)(1 + fij*a*b/A ) /Eout] + + temp1 = vectmp1(k) ! exp(-rij^2/[4*ai*aj]) + + de = temp6 * (1.d0 - 0.25d0 * temp1) + + rj = rjx(k) + + temp5 = 0.5d0 * temp1 * temp6 * (ri * rj + 0.25d0 * r2) + + sumdeijda(i) = sumdeijda(i) + ri * temp5 + sumdeijda(j) = sumdeijda(j) + rj * temp5 + + ! skip exclusions for remaining terms: + + if (.not. skipv(j)) then + + ! gas-phase Coulomb energy: + + rinv = vectmp5(k) ! 1.d0/rij + r2inv = rinv * rinv + eel = intdiel_inv * qiqj * rinv + eelt = eelt + eel + de = de + eel * r2inv + + ! van der Waals energy: + + ic = ico(iaci + iac(j)) + if (ic .gt. 0) then + ! 6-12 potential: + r6inv = r2inv * r2inv * r2inv + f6 = gbl_cn2(ic) * r6inv + f12 = gbl_cn1(ic) * (r6inv * r6inv) + evdw = evdw + (f12 - f6) + de = de + (12.d0 * f12 - 6.d0 * f6) * r2inv + +#ifdef HAS_10_12 + ! The following could be commented out if the Cornell et al. + ! force field was always used, since then all hbond terms are zero. + + else + ! 10-12 potential: + r10inv = r2inv * r2inv * r2inv * r2inv * r2inv + f10 = gbl_bsol(-ic) * r10inv + f12 = gbl_asol(-ic) * r10inv * r2inv + evdw = evdw + f12 - f10 + de = de + (12.d0 * f12 - 10.d0 * f10) * r2inv +#endif + end if ! (ic .gt. 0) + end if ! (.not. skipv(j)) + + ! derivatives: + + if (onstep .and. r2 .gt. cut_inner2) then + de = de * nrespa + else + de = de * nrespai + end if + + dedx = de * xij + dedy = de * yij + dedz = de * zij + dumx = dumx + dedx + dumy = dumy + dedy + dumz = dumz + dedz + frc(3 * j - 2) = frc(3 * j - 2) - dedx + frc(3 * j - 1) = frc(3 * j - 1) - dedy + frc(3 * j) = frc(3 * j) - dedz + end do + + else ! gb_kappa == 0.0d0 && alpb /= 1 + !dir$ ivdep + do k = 1, icount + + j = jj(k) + xij = xi - crd(3 * j - 2) + yij = yi - crd(3 * j - 1) + zij = zi - crd(3 * j) + r2 = r2x(k) + qiqj = qi * charge(j) + + fgbk = 0.d0 + expmkf = extdiel_inv + + dl = intdiel_inv - expmkf + fgbi = vectmp2(k) ! 1.d0/fij + + e = -qiqj * dl * fgbi + egb = egb + e + + temp4 = fgbi * fgbi * fgbi ! 1.d0/fij^3 + + ! [here, and in the gas-phase part, "de" contains -(1/r)(dE/dr)] + + temp6 = -qiqj * temp4 * (dl + fgbk) + + ! -qiqj/fij^3*[1/Ein - e(-Kfij)/Eout) -kappa*fij* + ! exp(-kappa*fij)(1 + fij*a*b/A ) /Eout] + + temp1 = vectmp1(k) ! exp(-rij^2/[4*ai*aj]) + + de = temp6 * (1.d0 - 0.25d0 * temp1) + + rj = rjx(k) + + temp5 = 0.5d0 * temp1 * temp6 * (ri * rj + 0.25d0 * r2) + + sumdeijda(i) = sumdeijda(i) + ri * temp5 + sumdeijda(j) = sumdeijda(j) + rj * temp5 + + ! skip exclusions for remaining terms: + + if (.not. skipv(j)) then + + ! gas-phase Coulomb energy: + + rinv = vectmp5(k) ! 1.d0/rij + r2inv = rinv * rinv + eel = intdiel_inv * qiqj * rinv + eelt = eelt + eel + de = de + eel * r2inv + + ! van der Waals energy: + + ic = ico(iaci + iac(j)) + if (ic .gt. 0) then + ! 6-12 potential: + r6inv = r2inv * r2inv * r2inv + f6 = gbl_cn2(ic) * r6inv + f12 = gbl_cn1(ic) * (r6inv * r6inv) + evdw = evdw + (f12 - f6) + de = de + (12.d0 * f12 - 6.d0 * f6) * r2inv + +#ifdef HAS_10_12 + ! The following could be commented out if the Cornell et al. + ! force field was always used, since then all hbond terms are zero. + + else + ! 10-12 potential: + r10inv = r2inv * r2inv * r2inv * r2inv * r2inv + f10 = gbl_bsol(-ic) * r10inv + f12 = gbl_asol(-ic) * r10inv * r2inv + evdw = evdw + f12 - f10 + de = de + (12.d0 * f12 - 10.d0 * f10) * r2inv +#endif + end if ! (ic .gt. 0) + end if ! (.not. skipv(j)) + + ! derivatives: + + if (onstep .and. r2 .gt. cut_inner2) then + de = de * nrespa + else + de = de * nrespai + end if + + dedx = de * xij + dedy = de * yij + dedz = de * zij + dumx = dumx + dedx + dumy = dumy + dedy + dumz = dumz + dedz + frc(3 * j - 2) = frc(3 * j - 2) - dedx + frc(3 * j - 1) = frc(3 * j - 1) - dedy + frc(3 * j) = frc(3 * j) - dedz + end do + + endif ! gb_kappa == 0.0d0 && alpb ?? 1 + + else ! gb_kappa /= 0.0d0 + if (alpb.eq.1) then ! gb_kappa /= 0.0d0 && alpb == 1 + !dir$ ivdep + do k = 1, icount + + j = jj(k) + xij = xi - crd(3 * j - 2) + yij = yi - crd(3 * j - 1) + zij = zi - crd(3 * j) + r2 = r2x(k) + qiqj = qi * charge(j) + + expmkf = vectmp4(k) * extdiel_inv + fgbk = vectmp3(k)*expmkf !-kappa*fij*exp(-kappa*fij)/Eout + fgbk = fgbk + (fgbk * one_arad_beta * (-vectmp3(k) * gb_kappa_inv)) + ! (-kappa*fij*exp(-kappa*fij)(1 + fij*ab/A)/Eout)*(1/fij+ab/A) + ! Note: -vectmp2(k)*kappa_inv = fij + + dl = intdiel_inv - expmkf + fgbi = vectmp2(k) ! 1.d0/fij + + e = -qiqj * dl * (fgbi + one_arad_beta) + + egb = egb + e + + temp4 = fgbi * fgbi * fgbi ! 1.d0/fij^3 + + ! [here, and in the gas-phase part, "de" contains -(1/r)(dE/dr)] + + temp6 = -qiqj * temp4 * (dl + fgbk) + + ! -qiqj/fij^3*[1/Ein - e(-Kfij)/Eout) -kappa*fij* + ! exp(-kappa*fij)(1 + fij*a*b/A ) /Eout] + + temp1 = vectmp1(k) ! exp(-rij^2/[4*ai*aj]) + + de = temp6 * (1.d0 - 0.25d0 * temp1) + + rj = rjx(k) + + temp5 = 0.5d0 * temp1 * temp6 * (ri * rj + 0.25d0 * r2) + + sumdeijda(i) = sumdeijda(i) + ri * temp5 + sumdeijda(j) = sumdeijda(j) + rj * temp5 + + ! skip exclusions for remaining terms: + + if (.not. skipv(j)) then + + ! gas-phase Coulomb energy: + + rinv = vectmp5(k) ! 1.d0/rij + r2inv = rinv * rinv + eel = intdiel_inv * qiqj * rinv + eelt = eelt + eel + de = de + eel * r2inv + + ! van der Waals energy: + + ic = ico(iaci + iac(j)) + if (ic .gt. 0) then + ! 6-12 potential: + r6inv = r2inv * r2inv * r2inv + f6 = gbl_cn2(ic) * r6inv + f12 = gbl_cn1(ic) * (r6inv * r6inv) + evdw = evdw + (f12 - f6) + de = de + (12.d0 * f12 - 6.d0 * f6) * r2inv + +#ifdef HAS_10_12 + ! The following could be commented out if the Cornell et al. + ! force field was always used, since then all hbond terms are zero. + + else + ! 10-12 potential: + r10inv = r2inv * r2inv * r2inv * r2inv * r2inv + f10 = gbl_bsol(-ic) * r10inv + f12 = gbl_asol(-ic) * r10inv * r2inv + evdw = evdw + f12 - f10 + de = de + (12.d0 * f12 - 10.d0 * f10) * r2inv +#endif + end if ! (ic .gt. 0) + end if ! (.not. skipv(j)) + + ! derivatives: + + if (onstep .and. r2 .gt. cut_inner2) then + de = de * nrespa + else + de = de * nrespai + end if + + dedx = de * xij + dedy = de * yij + dedz = de * zij + dumx = dumx + dedx + dumy = dumy + dedy + dumz = dumz + dedz + frc(3 * j - 2) = frc(3 * j - 2) - dedx + frc(3 * j - 1) = frc(3 * j - 1) - dedy + frc(3 * j) = frc(3 * j) - dedz + end do + + else ! gb_kappa /= 0.0d0 && alpb /= 1 + !dir$ ivdep + do k = 1, icount + + j = jj(k) + xij = xi - crd(3 * j - 2) + yij = yi - crd(3 * j - 1) + zij = zi - crd(3 * j) + r2 = r2x(k) + qiqj = qi * charge(j) + + expmkf = vectmp4(k) * extdiel_inv + fgbk = vectmp3(k)*expmkf !-kappa*fij*exp(-kappa*fij)/Eout + + dl = intdiel_inv - expmkf + fgbi = vectmp2(k) ! 1.d0/fij + + e = -qiqj * dl * fgbi + + egb = egb + e + + temp4 = fgbi * fgbi * fgbi ! 1.d0/fij^3 + + ! [here, and in the gas-phase part, "de" contains -(1/r)(dE/dr)] + + temp6 = -qiqj * temp4 * (dl + fgbk) + + ! -qiqj/fij^3*[1/Ein - e(-Kfij)/Eout) -kappa*fij* + ! exp(-kappa*fij)(1 + fij*a*b/A ) /Eout] + + temp1 = vectmp1(k) ! exp(-rij^2/[4*ai*aj]) + + de = temp6 * (1.d0 - 0.25d0 * temp1) + + rj = rjx(k) + + temp5 = 0.5d0 * temp1 * temp6 * (ri * rj + 0.25d0 * r2) + + sumdeijda(i) = sumdeijda(i) + ri * temp5 + sumdeijda(j) = sumdeijda(j) + rj * temp5 + + ! skip exclusions for remaining terms: + + if (.not. skipv(j)) then + + ! gas-phase Coulomb energy: + + rinv = vectmp5(k) ! 1.d0/rij + r2inv = rinv * rinv + eel = intdiel_inv * qiqj * rinv + eelt = eelt + eel + de = de + eel * r2inv + + ! van der Waals energy: + + ic = ico(iaci + iac(j)) + if (ic .gt. 0) then + ! 6-12 potential: + r6inv = r2inv * r2inv * r2inv + f6 = gbl_cn2(ic) * r6inv + f12 = gbl_cn1(ic) * (r6inv * r6inv) + evdw = evdw + (f12 - f6) + de = de + (12.d0 * f12 - 6.d0 * f6) * r2inv + +#ifdef HAS_10_12 + ! The following could be commented out if the Cornell et al. + ! force field was always used, since then all hbond terms are zero. + + else + ! 10-12 potential: + r10inv = r2inv * r2inv * r2inv * r2inv * r2inv + f10 = gbl_bsol(-ic) * r10inv + f12 = gbl_asol(-ic) * r10inv * r2inv + evdw = evdw + f12 - f10 + de = de + (12.d0 * f12 - 10.d0 * f10) * r2inv +#endif + end if ! (ic .gt. 0) + end if ! (.not. skipv(j)) + + ! derivatives: + + if (onstep .and. r2 .gt. cut_inner2) then + de = de * nrespa + else + de = de * nrespai + end if + + dedx = de * xij + dedy = de * yij + dedz = de * zij + dumx = dumx + dedx + dumy = dumy + dedy + dumz = dumz + dedz + frc(3 * j - 2) = frc(3 * j - 2) - dedx + frc(3 * j - 1) = frc(3 * j - 1) - dedy + frc(3 * j) = frc(3 * j) - dedz + end do + + endif ! gb_kappa /= 0.0d0 && alpb ?? 1 + endif ! gb_kappa ?? 0.0d0 + + frc(3 * i - 2) = frc(3 * i - 2) + dumx + frc(3 * i - 1) = frc(3 * i - 1) + dumy + frc(3 * i) = frc(3 * i) + dumz +#ifdef MPI + do k = i, min(i + numtasks - 1, atm_cnt) + iexcl = iexcl + numex(k) + end do +#else + iexcl = iexcl + numex(i) +#endif + end do ! i = 1, max_i + + call update_gb_time(calc_gb_offdiag_timer) + + !-------------------------------------------------------------------------- + ! + ! Step 3: Finally, do the reduction over the sumdeijda terms:, adding + ! into the forces those terms that involve derivatives of + ! the GB terms (including the diagonal or "self" terms) with + ! respect to the effective radii. This is done by computing + ! the vector dai / dxj, and using the chain rule with the + ! previously-computed sumdeijda vector. + ! + ! Do these terms only at "nrespa" multiple-time step intervals; + ! (when igb=2 or 5, one may need to do this at every step) + ! + !-------------------------------------------------------------------------- + + if (onstep) then + +#ifdef MPI + + ! first, collect all the sumdeijda terms: + + call mpi_allreduce(sumdeijda, vectmp1, atm_cnt, mpi_double_precision, & + mpi_sum, mpi_comm_world, err_code_mpi) + + sumdeijda(1:atm_cnt) = vectmp1(1:atm_cnt) + + call update_gb_time(dist_gb_rad_timer) +#endif + + frespa = nrespa + + ! diagonal egb term, plus off-diag derivs wrt alpha .eq. reff^-1: + +#ifdef MPI + do i = mytaskid + 1, max_i, numtasks +#else + do i = 1, max_i +#endif + + f_xi = 0.d0 + f_yi = 0.d0 + f_zi = 0.d0 + qi = charge(i) + expmkf = exp(-gb_kappa * reff(i)) * extdiel_inv + dl = intdiel_inv - expmkf + qi2h = 0.5d0 * qi * qi + qid2h = qi2h * dl + + if (alpb .eq. 0) then + egb = egb - qid2h / reff(i) + temp7 = -sumdeijda(i) + qid2h - gb_kappa * qi2h * expmkf * reff(i) + else + egb = egb - qid2h * (1.d0/reff(i) + one_arad_beta) + temp7 = -sumdeijda(i) + qid2h - gb_kappa * qi2h * expmkf * reff(i) * & + (1.d0 + one_arad_beta * reff(i)) + end if + + xi = crd(3 * i - 2) + yi = crd(3 * i - 1) + zi = crd(3 * i) + ri = rborn(i) - offset + ri1i = 1.d0 / ri + iaci = ntypes * (iac(i) - 1) + +! Initialize to avoid branching in k=1,icount loop + thi2 = 1.0d0 + if (igb .eq. 2 .or. igb .eq. 5 .or. igb .eq. 7) then + + ! new onufriev: we have to later scale values by a + ! alpha,beta,gamma -dependent factor: + + ri = rborn(i) - offset + thi = tanh((gb_alpha + gb_gamma * psi(i) * psi(i) - & + gb_beta * psi(i)) * psi(i)) + + thi2 = (gb_alpha + 3.d0 * gb_gamma * psi(i) * psi(i) - & + 2.d0 * gb_beta * psi(i)) * (1.d0 - thi * thi) * ri / rborn(i) + end if + + icount = 0 + do j = 1, atm_cnt + if (i .eq. j) cycle + + xij = xi - crd(3 * j - 2) + yij = yi - crd(3 * j - 1) + zij = zi - crd(3 * j) + r2 = xij * xij + yij * yij + zij * zij + if (r2 .gt. rgbmaxpsmax2) cycle + + ! pairlist contains only atoms within rgbmax + safety margin + + icount = icount + 1 + jj(icount) = j + r2x(icount) = r2 + + end do + + call vdinvsqrt(icount, r2x, vectmp1) + case_radii(:) = 0 + kk1 = 0 + do k=1,icount + j = jj(k) + r2 = r2x(k) + sj = fs(j) + dij1i = vectmp1(k) + dij = r2*dij1i + sj2 = sj * sj + if (dij <= rgbmax +sj) then + + if (dij > rgbmax - sj ) then + case_radii(1) = case_radii(1) + 1 + ktmp(case_radii(1),1) = k + + else if( dij > 4.d0*sj ) then + case_radii(2) = case_radii(2) + 1 + ktmp(case_radii(2),2) = k + + else + kk1 = kk1 + 1 + vectmp3(kk1) = dij + sj + if( dij > ri+sj ) then + vectmp2(kk1) = r2 - sj2 + vectmp4(kk1) = dij - sj + case_radii(3) = case_radii(3) + 1 + ktmp(case_radii(3),3) = k + kktmp(case_radii(3),1) = kk1 + else if ( dij > abs(ri-sj) ) then + vectmp2(kk1) = dij + sj + vectmp4(kk1) = ri + case_radii(4) = case_radii(4) + 1 + ktmp(case_radii(4),4) = k + kktmp(case_radii(4),2) = kk1 + else if ( ri < sj ) then + vectmp2(kk1) = r2 - sj2 + vectmp4(kk1) = sj - dij + case_radii(5) = case_radii(5) + 1 + ktmp(case_radii(5),5) = k + kktmp(case_radii(5),3) = kk1 + else + vectmp2(kk1) = 1.0d0 + vectmp4(kk1) = 1.0d0 + end if + end if + end if + end do + + call vdinv(kk1, vectmp2, vectmp2) + call vdinv(kk1, vectmp3, vectmp3) + vectmp4(1:kk1) = vectmp4(1:kk1) * vectmp3(1:kk1) + call vdln(kk1, vectmp4, vectmp4) + + if (igb.eq.7) then +! if (dij .gt. rgbmax - sj) then + !dir$ ivdep + do kcase = 1, case_radii(1) + k = ktmp(kcase,1) + + j = jj(k) + j3 = 3 * j + r2 = r2x(k) + xij = xi - crd(j3 - 2) + yij = yi - crd(j3 - 1) + zij = zi - crd(j3) + + dij1i = vectmp1(k) + dij = r2 * dij1i + sj = fs(j) + + sj2 = sj * sj + + dij2i = dij1i * dij1i + dij3i = dij2i * dij1i +!+++++++ + temp1 = 1.d0 / (dij - sj) + datmp = 0.125d0 * dij3i * ((r2 + sj2) * & + (temp1 * temp1 - rgbmax2i) - 2.d0 * log(rgbmax * temp1)) +!+++++++ + if (dij .lt. rborn(i) + rborn(j) + gb_neckcut) then + + ! Derivative of neck with respect to dij is: + ! 5 + ! 9 mdist + ! (2 mdist + --------) neckMaxVal gb_neckscale + ! 5 + ! -(------------------------) + ! 6 + ! 2 3 mdist 2 + ! (1 + mdist + --------) + ! 10 + + mdist = dij - neckMaxPos(neck_idx(i), neck_idx(j)) + mdist2 = mdist * mdist + mdist3 = mdist2 * mdist + mdist5 = mdist2 * mdist3 + mdist6 = mdist3 * mdist3 + + ! temp1 will be divisor of above fraction * dij + ! (datmp is deriv * 1/r) + + temp1 = 1.d0 + mdist2 + (0.3d0) * mdist6 + temp1 = temp1 * temp1 * dij + + ! (Note "+" means subtracting derivative, since above + ! expression has leading "-") + + datmp = datmp + ((2.d0 * mdist + (9.d0/5.d0) * mdist5) * & + neckMaxVal(neck_idx(i), neck_idx(j)) * & + gb_neckscale) / temp1 + + end if ! if (dij < rborn(i) +rborn(j) + gb_neckcut) + + datmp = -datmp * frespa * temp7 + datmp = datmp * thi2 + + f_x = xij * datmp + f_y = yij * datmp + f_z = zij * datmp + frc(j3 - 2) = frc(j3 - 2) + f_x + frc(j3 - 1) = frc(j3 - 1) + f_y + frc(j3) = frc(j3) + f_z + f_xi = f_xi - f_x + f_yi = f_yi - f_y + f_zi = f_zi - f_z + end do ! k = 1, icount + +! else if (dij .gt. 4.d0 * sj) then + !dir$ ivdep + do kcase = 1, case_radii(2) + k = ktmp(kcase,2) + + j = jj(k) + j3 = 3 * j + r2 = r2x(k) + xij = xi - crd(j3 - 2) + yij = yi - crd(j3 - 1) + zij = zi - crd(j3) + dij1i = vectmp1(k) + dij = r2 * dij1i + sj = fs(j) + sj2 = sj * sj + dij2i = dij1i * dij1i + dij3i = dij2i * dij1i +!+++++++ + tmpsd = sj2 * dij2i + dumbo = te + tmpsd * (tf + tmpsd * (tg + tmpsd * (th + tmpsd * thh))) + datmp = tmpsd * sj * dij2i * dij2i * dumbo +!+++++++ +!--------------------------------------------------------- + if (dij .lt. rborn(i) + rborn(j) + gb_neckcut) then + + mdist = dij - neckMaxPos(neck_idx(i), neck_idx(j)) + mdist2 = mdist * mdist + mdist3 = mdist2 * mdist + mdist5 = mdist2 * mdist3 + mdist6 = mdist3 * mdist3 + + temp1 = 1.d0 + mdist2 + (0.3d0) * mdist6 + temp1 = temp1 * temp1 * dij + + datmp = datmp + ((2.d0 * mdist + (9.d0/5.d0) * mdist5) * & + neckMaxVal(neck_idx(i), neck_idx(j)) * & + gb_neckscale) / temp1 + + end if ! if (dij < rborn(i) +rborn(j) + gb_neckcut) +!--------------------------------------------------------- + + datmp = -datmp * frespa * temp7 + datmp = datmp * thi2 + + f_x = xij * datmp + f_y = yij * datmp + f_z = zij * datmp + frc(j3 - 2) = frc(j3 - 2) + f_x + frc(j3 - 1) = frc(j3 - 1) + f_y + frc(j3) = frc(j3) + f_z + f_xi = f_xi - f_x + f_yi = f_yi - f_y + f_zi = f_zi - f_z + end do ! k = 1, icount + +! else if (dij .gt. ri + sj) then + !dir$ ivdep + do kcase = 1, case_radii(3) + k = ktmp(kcase,3) + kk1 = kktmp(kcase,1) + + j = jj(k) + j3 = 3 * j + r2 = r2x(k) + xij = xi - crd(j3 - 2) + yij = yi - crd(j3 - 1) + zij = zi - crd(j3) + dij1i = vectmp1(k) + dij = r2 * dij1i + sj = fs(j) + sj2 = sj * sj + dij2i = dij1i * dij1i + dij3i = dij2i * dij1i +!+++++++ + datmp = vectmp2(kk1) * sj * (-0.5d0 * dij2i + vectmp2(kk1)) + & + 0.25d0 * dij3i * vectmp4(kk1) +!+++++++ + if (dij .lt. rborn(i) + rborn(j) + gb_neckcut) then + + mdist = dij - neckMaxPos(neck_idx(i), neck_idx(j)) + mdist2 = mdist * mdist + mdist3 = mdist2 * mdist + mdist5 = mdist2 * mdist3 + mdist6 = mdist3 * mdist3 + + temp1 = 1.d0 + mdist2 + (0.3d0) * mdist6 + temp1 = temp1 * temp1 * dij + + datmp = datmp + ((2.d0 * mdist + (9.d0/5.d0) * mdist5) * & + neckMaxVal(neck_idx(i), neck_idx(j)) * & + gb_neckscale) / temp1 + + end if ! if (dij < rborn(i) +rborn(j) + gb_neckcut) + + datmp = -datmp * frespa * temp7 + datmp = datmp * thi2 + + f_x = xij * datmp + f_y = yij * datmp + f_z = zij * datmp + frc(j3 - 2) = frc(j3 - 2) + f_x + frc(j3 - 1) = frc(j3 - 1) + f_y + frc(j3) = frc(j3) + f_z + f_xi = f_xi - f_x + f_yi = f_yi - f_y + f_zi = f_zi - f_z + end do ! k = 1, icount + +! else if (dij .gt. abs(ri - sj)) then + do kcase = 1, case_radii(4) + k = ktmp(kcase,4) + kk1 = kktmp(kcase,2) + + j = jj(k) + j3 = 3 * j + r2 = r2x(k) + xij = xi - crd(j3 - 2) + yij = yi - crd(j3 - 1) + zij = zi - crd(j3) + dij1i = vectmp1(k) + dij = r2 * dij1i + sj = fs(j) + sj2 = sj * sj + dij2i = dij1i * dij1i + dij3i = dij2i * dij1i +!+++++++ + datmp = -0.25d0 * (-0.5d0 * (r2 - ri * ri + sj2) * & + dij3i * ri1i * ri1i + dij1i * vectmp2(kk1) * & + (vectmp2(kk1) - dij1i) - dij3i * vectmp4(kk1)) +!+++++++ + if (dij .lt. rborn(i) + rborn(j) + gb_neckcut) then + + mdist = dij - neckMaxPos(neck_idx(i), neck_idx(j)) + mdist2 = mdist * mdist + mdist3 = mdist2 * mdist + mdist5 = mdist2 * mdist3 + mdist6 = mdist3 * mdist3 + + temp1 = 1.d0 + mdist2 + (0.3d0) * mdist6 + temp1 = temp1 * temp1 * dij + + datmp = datmp + ((2.d0 * mdist + (9.d0/5.d0) * mdist5) * & + neckMaxVal(neck_idx(i), neck_idx(j)) * & + gb_neckscale) / temp1 + + end if ! if (dij < rborn(i) +rborn(j) + gb_neckcut) + + datmp = -datmp * frespa * temp7 + datmp = datmp * thi2 + + f_x = xij * datmp + f_y = yij * datmp + f_z = zij * datmp + frc(j3 - 2) = frc(j3 - 2) + f_x + frc(j3 - 1) = frc(j3 - 1) + f_y + frc(j3) = frc(j3) + f_z + f_xi = f_xi - f_x + f_yi = f_yi - f_y + f_zi = f_zi - f_z + end do ! k = 1, icount + +! else if (ri .lt. sj) then + do kcase = 1, case_radii(5) + k = ktmp(kcase,5) + kk1 = kktmp(kcase,3) + + j = jj(k) + j3 = 3 * j + r2 = r2x(k) + xij = xi - crd(j3 - 2) + yij = yi - crd(j3 - 1) + zij = zi - crd(j3) + dij1i = vectmp1(k) + dij = r2 * dij1i + sj = fs(j) + sj2 = sj * sj + dij2i = dij1i * dij1i + dij3i = dij2i * dij1i +!+++++++ + datmp = -0.5d0 * (sj * dij2i * vectmp2(kk1) - & + 2.d0 * sj * vectmp2(kk1) * vectmp2(kk1) - & + 0.5d0 * dij3i * vectmp4(kk1)) + datmp = -datmp * frespa * temp7 + datmp = datmp * thi2 +!+++++++ + if (dij .lt. rborn(i) + rborn(j) + gb_neckcut) then + + mdist = dij - neckMaxPos(neck_idx(i), neck_idx(j)) + mdist2 = mdist * mdist + mdist3 = mdist2 * mdist + mdist5 = mdist2 * mdist3 + mdist6 = mdist3 * mdist3 + + temp1 = 1.d0 + mdist2 + (0.3d0) * mdist6 + temp1 = temp1 * temp1 * dij + + datmp = datmp + ((2.d0 * mdist + (9.d0/5.d0) * mdist5) * & + neckMaxVal(neck_idx(i), neck_idx(j)) * & + gb_neckscale) / temp1 + + end if ! if (dij < rborn(i) +rborn(j) + gb_neckcut) + + f_x = xij * datmp + f_y = yij * datmp + f_z = zij * datmp + frc(j3 - 2) = frc(j3 - 2) + f_x + frc(j3 - 1) = frc(j3 - 1) + f_y + frc(j3) = frc(j3) + f_z + f_xi = f_xi - f_x + f_yi = f_yi - f_y + f_zi = f_zi - f_z + + end do ! k = 1, icount + + else ! igb.ne.7 +! if (dij .gt. rgbmax - sj) then + !dir$ ivdep + do kcase = 1, case_radii(1) + k = ktmp(kcase,1) + + j = jj(k) + j3 = 3 * j + r2 = r2x(k) + xij = xi - crd(j3 - 2) + yij = yi - crd(j3 - 1) + zij = zi - crd(j3) + + dij1i = vectmp1(k) + dij = r2 * dij1i + sj = fs(j) + + sj2 = sj * sj + + dij2i = dij1i * dij1i + dij3i = dij2i * dij1i +!+++++++ + temp1 = 1.d0 / (dij - sj) + datmp = 0.125d0 * dij3i * ((r2 + sj2) * & + (temp1 * temp1 - rgbmax2i) - 2.d0 * log(rgbmax * temp1)) +!+++++++ + datmp = -datmp * frespa * temp7 + datmp = datmp * thi2 + + f_x = xij * datmp + f_y = yij * datmp + f_z = zij * datmp + frc(j3 - 2) = frc(j3 - 2) + f_x + frc(j3 - 1) = frc(j3 - 1) + f_y + frc(j3) = frc(j3) + f_z + f_xi = f_xi - f_x + f_yi = f_yi - f_y + f_zi = f_zi - f_z + end do ! k = 1, icount + +! else if (dij .gt. 4.d0 * sj) then + !dir$ ivdep + do kcase = 1, case_radii(2) + k = ktmp(kcase,2) + + j = jj(k) + j3 = 3 * j + r2 = r2x(k) + xij = xi - crd(j3 - 2) + yij = yi - crd(j3 - 1) + zij = zi - crd(j3) + dij1i = vectmp1(k) + dij = r2 * dij1i + sj = fs(j) + sj2 = sj * sj + dij2i = dij1i * dij1i + dij3i = dij2i * dij1i +!+++++++ + tmpsd = sj2 * dij2i + dumbo = te + tmpsd * (tf + tmpsd * (tg + tmpsd * (th + tmpsd * thh))) + datmp = tmpsd * sj * dij2i * dij2i * dumbo +!+++++++ + datmp = -datmp * frespa * temp7 + datmp = datmp * thi2 + + f_x = xij * datmp + f_y = yij * datmp + f_z = zij * datmp + frc(j3 - 2) = frc(j3 - 2) + f_x + frc(j3 - 1) = frc(j3 - 1) + f_y + frc(j3) = frc(j3) + f_z + f_xi = f_xi - f_x + f_yi = f_yi - f_y + f_zi = f_zi - f_z + end do ! k = 1, icount + +! else if (dij .gt. ri + sj) then + !dir$ ivdep + do kcase = 1, case_radii(3) + k = ktmp(kcase,3) + kk1 = kktmp(kcase,1) + + j = jj(k) + j3 = 3 * j + r2 = r2x(k) + xij = xi - crd(j3 - 2) + yij = yi - crd(j3 - 1) + zij = zi - crd(j3) + dij1i = vectmp1(k) + dij = r2 * dij1i + sj = fs(j) + sj2 = sj * sj + dij2i = dij1i * dij1i + dij3i = dij2i * dij1i +!+++++++ + datmp = vectmp2(kk1) * sj * (-0.5d0 * dij2i + vectmp2(kk1)) + & + 0.25d0 * dij3i * vectmp4(kk1) +!+++++++ + datmp = -datmp * frespa * temp7 + datmp = datmp * thi2 + + f_x = xij * datmp + f_y = yij * datmp + f_z = zij * datmp + frc(j3 - 2) = frc(j3 - 2) + f_x + frc(j3 - 1) = frc(j3 - 1) + f_y + frc(j3) = frc(j3) + f_z + f_xi = f_xi - f_x + f_yi = f_yi - f_y + f_zi = f_zi - f_z + end do ! k = 1, icount + +! else if (dij .gt. abs(ri - sj)) then + do kcase = 1, case_radii(4) + k = ktmp(kcase,4) + kk1 = kktmp(kcase,2) + + j = jj(k) + j3 = 3 * j + r2 = r2x(k) + xij = xi - crd(j3 - 2) + yij = yi - crd(j3 - 1) + zij = zi - crd(j3) + dij1i = vectmp1(k) + dij = r2 * dij1i + sj = fs(j) + sj2 = sj * sj + dij2i = dij1i * dij1i + dij3i = dij2i * dij1i +!+++++++ + datmp = -0.25d0 * (-0.5d0 * (r2 - ri * ri + sj2) * & + dij3i * ri1i * ri1i + dij1i * vectmp2(kk1) * & + (vectmp2(kk1) - dij1i) - dij3i * vectmp4(kk1)) +!+++++++ + datmp = -datmp * frespa * temp7 + datmp = datmp * thi2 + + f_x = xij * datmp + f_y = yij * datmp + f_z = zij * datmp + frc(j3 - 2) = frc(j3 - 2) + f_x + frc(j3 - 1) = frc(j3 - 1) + f_y + frc(j3) = frc(j3) + f_z + f_xi = f_xi - f_x + f_yi = f_yi - f_y + f_zi = f_zi - f_z + end do ! k = 1, icount + +! else if (ri .lt. sj) then + do kcase = 1, case_radii(5) + k = ktmp(kcase,5) + kk1 = kktmp(kcase,3) + + j = jj(k) + j3 = 3 * j + r2 = r2x(k) + xij = xi - crd(j3 - 2) + yij = yi - crd(j3 - 1) + zij = zi - crd(j3) + dij1i = vectmp1(k) + dij = r2 * dij1i + sj = fs(j) + sj2 = sj * sj + dij2i = dij1i * dij1i + dij3i = dij2i * dij1i +!+++++++ + datmp = -0.5d0 * (sj * dij2i * vectmp2(kk1) - & + 2.d0 * sj * vectmp2(kk1) * vectmp2(kk1) - & + 0.5d0 * dij3i * vectmp4(kk1)) + datmp = -datmp * frespa * temp7 + datmp = datmp * thi2 + + f_x = xij * datmp + f_y = yij * datmp + f_z = zij * datmp + frc(j3 - 2) = frc(j3 - 2) + f_x + frc(j3 - 1) = frc(j3 - 1) + f_y + frc(j3) = frc(j3) + f_z + f_xi = f_xi - f_x + f_yi = f_yi - f_y + f_zi = f_zi - f_z + + end do ! k = 1, icount + endif ! igb .n.e 7 + + frc(3 * i - 2) = frc(3 * i - 2) + f_xi + frc(3 * i - 1) = frc(3 * i - 1) + f_yi + frc(3 * i) = frc(3 * i) + f_zi + + end do ! end loop over atom i + + call update_gb_time(calc_gb_diag_timer) + + end if ! i = mytaskid + 1, max_i, numtasks + + return + +end subroutine gb_ene + +!******************************************************************************* +! +! Subroutine: calc_born_radii +! +! Description: +! +!******************************************************************************* + +subroutine calc_born_radii(atm_cnt, crd, fs, rborn) + + use mdin_ctrl_dat_mod + use parallel_dat_mod + use prmtop_dat_mod + use timers_mod + + implicit none + +! Formal arguments: + + integer :: atm_cnt + double precision :: crd(atm_cnt) + double precision :: fs(atm_cnt) + double precision :: rborn(atm_cnt) + +! Local variables: + + double precision :: ri, rj + double precision :: ri1i, rj1i + double precision :: xij, yij, zij + double precision :: dij1i, dij2i + double precision :: r2 + double precision :: dij + double precision :: si, si2 + double precision :: sj, sj2 + double precision :: theta + double precision :: uij + double precision :: xi, yi, zi + double precision :: reff_i + double precision :: dumbo + double precision :: tmpsd + + ! Variables needed for smooth integration cutoff in Reff: + + double precision :: rgbmax1i + double precision :: rgbmax2i + double precision :: rgbmaxpsmax2 + + ! Scratch variables used for calculating neck correction: + + double precision :: mdist + double precision :: mdist2 + double precision :: mdist3 + double precision :: mdist6 + double precision :: neck + + integer :: icount + + integer :: i, j, k + integer :: kk1, kk2 + + ! FGB taylor coefficients follow + ! from A to H : + ! 1/3 , 2/5 , 3/7 , 4/9 , 5/11 + ! 4/3 , 12/5 , 24/7 , 40/9 , 60/11 + + double precision, parameter :: ta = 1.d0 / 3.d0 + double precision, parameter :: tb = 2.d0 / 5.d0 + double precision, parameter :: tc = 3.d0 / 7.d0 + double precision, parameter :: td = 4.d0 / 9.d0 + double precision, parameter :: tdd = 5.d0 / 11.d0 + + ! Smooth "cut-off" in calculating GB effective radii. + ! Implemented by Andreas Svrcek-Seiler and Alexey Onufriev. + ! The integration over solute is performed up to rgbmax and includes + ! parts of spheres; that is an atom is not just "in" or "out", as + ! with standard non-bonded cut. As a result, calculated effective + ! radii are less than rgbmax. This saves time, and there is no + ! discontinuity in dReff / drij. + + ! Only the case rgbmax > 5*max(sij) = 5*gb_fs_max ~ 9A is handled; this is + ! enforced in mdread(). Smaller values would not make much physical + ! sense anyway. + + rgbmax1i = 1.d0 / rgbmax + rgbmax2i = rgbmax1i * rgbmax1i + rgbmaxpsmax2 = (rgbmax + gb_fs_max)**2 + + reff(1:atm_cnt) = 0.d0 + +#ifdef MPI + do i = mytaskid + 1, atm_cnt, numtasks +#else + do i = 1, atm_cnt +#endif + xi = crd(3 * i - 2) + yi = crd(3 * i - 1) + zi = crd(3 * i) + + reff_i = reff(i) + ri = rborn(i) - offset + ri1i = 1.d0 / ri + si = fs(i) + si2 = si * si + + ! Here, reff_i will sum the contributions to the inverse effective + ! radius from all of the atoms surrounding atom "i"; later the + ! inverse of its own intrinsic radius will be added in + + icount = 0 + + do j = i + 1, atm_cnt + xij = xi - crd(3 * j - 2) + yij = yi - crd(3 * j - 1) + zij = zi - crd(3 * j) + r2 = xij * xij + yij * yij + zij * zij + if (r2 .gt. rgbmaxpsmax2) cycle + icount = icount + 1 + jj(icount) = j + r2x(icount) = r2 + end do + + call vdinvsqrt(icount, r2x, vectmp1) + + kk1 = 0 + kk2 = 0 + +! initialize case counters + case_radii(:) = 0 + + !dir$ ivdep + do k = 1, icount + + + j = jj(k) + r2 = r2x(k) + sj = fs(j) + +! don't fill the remaining vectmp arrays if atoms don't see each other: + dij1i = vectmp1(k) + dij = r2*dij1i + rj = rborn(j) - offset +! if (dij > rgbmax+si .and. dij > rgbmax+sj) cycle + + if ( dij <= rgbmax+sj ) then + if ((dij > rgbmax - sj)) then + case_radii(1) = case_radii(1) + 1 + ktmp(case_radii(1),1) = k + else if( dij > 4.d0*sj ) then + case_radii(2) = case_radii(2) + 1 + ktmp(case_radii(2),2) = k + endif + + if( dij <= 4.d0*sj) then + kk1 = kk1 + 1 + vectmp2(kk1) = dij + sj + if( dij > ri+sj ) then + vectmp4(kk1) = dij - sj + case_radii(3) = case_radii(3) + 1 + ktmp(case_radii(3),3) = k + kktmp(case_radii(3),1) = kk1 + else if ( dij > abs(ri-sj) ) then + vectmp4(kk1) = ri + case_radii(4) = case_radii(4) + 1 + ktmp(case_radii(4),4) = k + kktmp(case_radii(4),2) = kk1 + else if ( ri < sj ) then + vectmp4(kk1) = sj - dij + case_radii(5) = case_radii(5) + 1 + ktmp(case_radii(5),5) = k + kktmp(case_radii(5),3) = kk1 + else + vectmp4(kk1) = 1.0d0 + end if + end if + end if +!ddd if (dij > rgbmax + si) cycle + + if ( dij <= rgbmax+si ) then + if (dij > rgbmax - si) then + case_radii(6) = case_radii(6) + 1 + ktmp(case_radii(6),6) = k + else if( dij > 4.d0*si ) then + case_radii(7) = case_radii(7) + 1 + ktmp(case_radii(7),7) = k + end if + + if( dij <= 4.d0*si) then + kk2 = kk2 + 1 + vectmp3(kk2) = dij + si + if( dij > rj+si) then + vectmp5(kk2) = dij - si + case_radii(8) = case_radii(8) + 1 + ktmp(case_radii(8),8) = k + kktmp(case_radii(8),4) = kk2 + else if ( dij > abs(rj-si) ) then + vectmp5(kk2) = rj + case_radii(9) = case_radii(9) + 1 + ktmp(case_radii(9),9) = k + kktmp(case_radii(9),5) = kk2 + else if ( rj < si ) then + vectmp5(kk2) = si - dij + case_radii(10) = case_radii(10) + 1 + ktmp(case_radii(10),10) = k + kktmp(case_radii(10),6) = kk2 + else + vectmp5(kk2) = 1.0d0 + end if + end if + end if + + end do ! k = 1, icount + + call vdinv(kk1, vectmp2, vectmp2) + call vdinv(kk2, vectmp3, vectmp3) + vectmp4(1:kk1) = vectmp2(1:kk1) * vectmp4(1:kk1) + vectmp5(1:kk2) = vectmp3(1:kk2) * vectmp5(1:kk2) + call vdln(kk1, vectmp4, vectmp4) + call vdln(kk2, vectmp5, vectmp5) + +! Now the real loops de-referencing case_radii +! case1 +! if (dij <= rgbmax + sj) then +! if ((dij > rgbmax - sj)) then + !dir$ ivdep + do kcase = 1, case_radii(1) + + k = ktmp(kcase,1) + j = jj(k) + r2 = r2x(k) + + sj = fs(j) + sj2 = sj * sj + + dij1i = vectmp1(k) + dij = r2*dij1i + + uij = 1./(dij -sj) + reff_i = reff_i - 0.125d0 * dij1i * (1.d0 + 2.d0 * dij *uij + & + rgbmax2i * (r2 - 4.d0 * rgbmax * dij - sj2) + & + 2.d0 * log((dij-sj)*rgbmax1i)) + end do ! k = 1, icount + +! case2 +! else if( dij > 4.d0*sj ) then + !dir$ ivdep + do kcase = 1, case_radii(2) + + k = ktmp(kcase,2) + j = jj(k) + + sj = fs(j) + sj2 = sj * sj + + dij1i = vectmp1(k) + + dij2i = dij1i*dij1i + tmpsd = sj2*dij2i + dumbo = ta+tmpsd* (tb+tmpsd* (tc+tmpsd* (td+tmpsd* tdd))) + + reff_i = reff_i - tmpsd*sj*dij2i*dumbo + end do ! k = 1, icount + + ! ---following are from the Appendix of Schaefer and Froemmel, + ! J. Mol. Biol. 216:1045-1066, 1990, divided by (4*Pi): + +! case3 +! else if( dij > ri+sj ) then + !dir$ ivdep + do kcase = 1, case_radii(3) + + k = ktmp(kcase,3) + j = jj(k) + r2 = r2x(k) + + sj = fs(j) + sj2 = sj * sj + + dij1i = vectmp1(k) + + kk1 = kktmp(kcase,1) + reff_i = reff_i - 0.5d0*( sj/(r2-sj2) + 0.5d0*dij1i*vectmp4(kk1) ) + end do ! k = 1, icount + +! case4 +! else if ( dij > abs(ri-sj) ) then + !dir$ ivdep + do kcase = 1, case_radii(4) + + k = ktmp(kcase,4) + j = jj(k) + r2 = r2x(k) + + sj = fs(j) + sj2 = sj * sj + + dij1i = vectmp1(k) + + kk1 = kktmp(kcase,2) + theta = 0.5d0*ri1i*dij1i*(r2 + ri*ri -sj2) + reff_i = reff_i - 0.25d0*( ri1i*(2.0d0-theta) & + - vectmp2(kk1) + dij1i*vectmp4(kk1) ) + end do ! k = 1, icount + +! case5 +! else if ( ri < sj ) then + !dir$ ivdep + do kcase = 1, case_radii(5) + + k = ktmp(kcase,5) + j = jj(k) + r2 = r2x(k) + + sj = fs(j) + sj2 = sj * sj + + dij1i = vectmp1(k) + + kk1 = kktmp(kcase,3) + reff_i = reff_i - 0.5d0*( sj/(r2-sj2) + 2.0d0*ri1i & + + 0.5d0*dij1i*vectmp4(kk1) ) + end do ! k = 1, icount + + ! --- Now the same thing, but swap i and j: + +! case6 +! if (dij > rgbmax +si) cycle +! if (dij > rgbmax - si) then + !dir$ ivdep + do kcase = 1, case_radii(6) + + k = ktmp(kcase,6) + j = jj(k) + r2 = r2x(k) + + dij1i = vectmp1(k) + dij = r2*dij1i + + uij = 1./(dij -si) + reff(j) = reff(j) - 0.125d0 * dij1i * (1.d0 + 2.d0 * dij *uij + & + rgbmax2i * (r2 - 4.d0 * rgbmax * dij - si2) + & + 2.d0 * log((dij-si)*rgbmax1i)) + end do ! k = 1, icount + +! case7 +! else if( dij > 4.d0*si ) then + !dir$ ivdep + do kcase = 1, case_radii(7) + + k = ktmp(kcase,7) + j = jj(k) + + dij1i = vectmp1(k) + + dij2i = dij1i*dij1i + tmpsd = si2*dij2i + dumbo = ta+tmpsd* (tb+tmpsd* (tc+tmpsd* (td+tmpsd* tdd))) + reff(j) = reff(j) - tmpsd*si*dij2i*dumbo + end do ! k = 1, icount + +! case8 +! else if( dij > rj+si ) then + !dir$ ivdep + do kcase = 1, case_radii(8) + + k = ktmp(kcase,8) + j = jj(k) + r2 = r2x(k) + + dij1i = vectmp1(k) + + kk2 = kktmp(kcase,4) + reff(j) = reff(j) - 0.5d0*( si/(r2-si2) + & + 0.5d0*dij1i*vectmp5(kk2) ) + + end do ! k = 1, icount + +! case9 +! else if ( dij > abs(rj-si) ) then + !dir$ ivdep + do kcase = 1, case_radii(9) + + k = ktmp(kcase,9) + j = jj(k) + r2 = r2x(k) + + rj = rborn(j) - offset + rj1i = 1.0d0/rj + + + dij1i = vectmp1(k) + + kk2 = kktmp(kcase,5) + theta = 0.5d0*rj1i*dij1i*(r2 + rj*rj -si2) + reff(j) = reff(j) - 0.25d0*( rj1i*(2.0d0-theta) & + - vectmp3(kk2) + dij1i*vectmp5(kk2) ) + + end do ! k = 1, icount + +! case10 +! else if ( rj < si ) then + !dir$ ivdep + do kcase = 1, case_radii(10) + + k = ktmp(kcase,10) + j = jj(k) + r2 = r2x(k) + + rj = rborn(j) - offset + rj1i = 1.0d0/rj + + dij1i = vectmp1(k) + + kk2 = kktmp(kcase,6) + reff(j) = reff(j) - 0.5d0*( si/(r2-si2) + 2.0d0*rj1i & + + 0.5d0*dij1i*vectmp5(kk2) ) + + end do ! k = 1, icount + +! if (igb .eq. 7 ) + if (igb .eq. 7 ) then + do k = 1, icount + j = jj(k) + r2 = r2x(k) + sj = fs(j) + + dij1i = vectmp1(k) + dij = r2 * dij1i + + if (dij .le. rgbmax + sj) then + +! if (igb .eq. 7) then + if (dij .lt. rborn(i) + rborn(j) + gb_neckcut) then + mdist = dij - neckMaxPos(neck_idx(i), neck_idx(j)) + mdist2 = mdist * mdist + mdist3 = mdist2 * mdist + mdist6 = mdist3 * mdist3 + neck = neckMaxVal(neck_idx(i), neck_idx(j)) / & + (1.d0 + mdist2 + 0.3d0 * mdist6) + reff_i = reff_i - gb_neckscale * neck + end if +! end if + end if + + ! --- Now the same thing, but swap i and j: + if (dij .le. rgbmax + si) then + +! if (igb == 7) then + if (dij .lt. rborn(j) + rborn(i) + gb_neckcut) then + mdist = dij - neckMaxPos(neck_idx(j), neck_idx(i)) + mdist2 = mdist * mdist + mdist3 = mdist2 * mdist + mdist6 = mdist3 * mdist3 + neck = neckMaxVal(neck_idx(j), neck_idx(i)) / & + (1.d0 + mdist2 + 0.3d0 * mdist6) + reff(j) = reff(j) - gb_neckscale * neck + end if +! end if + end if + + end do + endif ! igb == 7 + + ! we are ending the do-i-loop, reassign the scalar to the original array: + + reff(i) = reff_i + + end do ! i = 1, atm_cnt + +#ifdef MPI + call update_gb_time(calc_gb_rad_timer) + + ! Collect the (inverse) effective radii from other nodes: + + call mpi_allreduce(reff, vectmp1, atm_cnt, mpi_double_precision, & + mpi_sum, mpi_comm_world, err_code_mpi) + + reff(1:atm_cnt) = vectmp1(1:atm_cnt) + + call update_gb_time(dist_gb_rad_timer) +#endif + + if (igb .eq. 2 .or. igb .eq. 5 .or. igb .eq. 7) then + + ! apply the new Onufriev "gbalpha, gbbeta, gbgamma" correction: + + do i = 1, atm_cnt + ri = rborn(i) - offset + ri1i = 1.d0 / ri + psi(i) = -ri * reff(i) + reff(i) = ri1i - tanh((gb_alpha + gb_gamma * psi(i) * psi(i) - & + gb_beta * psi(i)) * psi(i)) / rborn(i) + + if (reff(i) .lt. 0.d0) reff(i) = 1.d0/30.d0 + + reff(i) = 1.d0 / reff(i) + end do + + else + + ! "standard" GB, including the "diagonal" term here: + + do i = 1, atm_cnt + ri = rborn(i) - offset + ri1i = 1.d0 / ri + reff(i) = 1.d0 / (reff(i) + ri1i) + end do + end if + + if (rbornstat .eq. 1) then + do i = 1, atm_cnt + gbl_rbave(i) = gbl_rbave(i) + reff(i) + gbl_rbfluct(i) = gbl_rbfluct(i) + reff(i) * reff(i) + if (gbl_rbmax(i) .le. reff(i)) gbl_rbmax(i) = reff(i) + if (gbl_rbmin(i) .ge. reff(i)) gbl_rbmin(i) = reff(i) + end do + end if + + call update_gb_time(calc_gb_rad_timer) + + return + +end subroutine calc_born_radii + +end module gb_ene_mod +! End of "Accelerated" GB code +#endif ------------------------------------------------------------------------------ ********>Bugfix 40: Author:Dave Case, reported by Robert Hopkins Date: 2/15/08 Programs: ambmask Description: The code has some obsolete use of integers to hold character data. Fix: apply the following patch to amber9/src/sander/ambmask.f ------------------------------------------------------------------------------ *** src/sander/ambmask.f 10 Jul 2006 15:33:26 -0000 9.1 --- src/sander/ambmask.f 15 Feb 2008 17:46:32 -0000 *************** *** 39,51 **** integer iarg, nargc, iargc, i integer natom, nres, prnlev ! integer ititl(20), astat, ios ! integer, dimension(:), allocatable :: ipres ! ! igraph,isymbl,lbres are in fact hollerith arrays, so they should ! ! be declared as integer instead of (more understandable) character ! ! in order to be compatible with findmask.f and the rest of sander character(len=4), dimension(:), allocatable :: igraph, isymbl, lbres ! ! integer, dimension(:), allocatable :: igraph, isymbl, lbres _REAL_, dimension(:), allocatable :: crd, chg integer, dimension(:), allocatable :: mask --- 39,48 ---- integer iarg, nargc, iargc, i integer natom, nres, prnlev ! integer astat, ios ! character(len=4) ititl(20) character(len=4), dimension(:), allocatable :: igraph, isymbl, lbres ! integer, dimension(:), allocatable :: ipres _REAL_, dimension(:), allocatable :: crd, chg integer, dimension(:), allocatable :: mask *************** *** 178,184 **** implicit none integer natom, nres, nf ! integer ititl(*) integer i, iok integer ntypes,nbonh,mbona,ntheth,mtheta,nphih,mphia --- 175,181 ---- implicit none integer natom, nres, nf ! character(len=4) ititl(*) integer i, iok integer ntypes,nbonh,mbona,ntheth,mtheta,nphih,mphia *************** *** 215,224 **** use constants, only : INV_AMBER_ELECTROSTATIC implicit none ! integer natom, nres, nf ! integer ipres(*), igraph(*), isymbl(*), lbres(*) _REAL_ chg(*) ! integer ititl(*) integer i, iok integer ntypes,nbonh,mbona,ntheth,mtheta,nphih,mphia --- 212,221 ---- use constants, only : INV_AMBER_ELECTROSTATIC implicit none ! integer natom, nres, nf, ipres(*) ! character(len=4) igraph(*), isymbl(*), lbres(*) _REAL_ chg(*) ! character(len=4) ititl(*) integer i, iok integer ntypes,nbonh,mbona,ntheth,mtheta,nphih,mphia *************** *** 345,351 **** implicit none _REAL_ crd(*) ! integer natom, nf, i, nat3, ios, matom, ititl(20) character(len=80) line nat3 = 3*natom --- 342,349 ---- implicit none _REAL_ crd(*) ! integer natom, nf, i, nat3, ios, matom ! character(len=4) ititl(20) character(len=80) line nat3 = 3*natom *************** *** 378,385 **** implicit none ! integer natom, nres, nf ! integer ipres(*), igraph(*), isymbl(*), lbres(*) integer mask(*) character(80) buffer, flushline --- 376,383 ---- implicit none ! integer natom, nres, nf, ipres(*) ! character(len=4) igraph(*), isymbl(*), lbres(*) integer mask(*) character(80) buffer, flushline *************** *** 506,513 **** implicit none ! integer natom, nres, nf ! integer ipres(*), igraph(*), isymbl(*), lbres(*) character(*) title integer mask(*) _REAL_ crd(*), chg(*) --- 504,511 ---- implicit none ! integer natom, nres, nf, ipres(*) ! character(len=4) igraph(*), isymbl(*), lbres(*) character(*) title integer mask(*) _REAL_ crd(*), chg(*) *************** *** 542,549 **** implicit none ! integer natom, nres, nf ! integer ipres(*), igraph(*), isymbl(*), lbres(*) integer mask(*) integer j, j1, j2, k --- 540,547 ---- implicit none ! integer natom, nres, nf, ipres(*) ! character(len=4) igraph(*), isymbl(*), lbres(*) integer mask(*) integer j, j1, j2, k ------------------------------------------------------------------------------ Temporary Workarounds: None ********>Bugfix 41: Author:Holger Gohlke, Alrun Koller Date: 02/18/08 Programs: sander Description: When running GB in connection with NRESPA, energies in the first simulation step are not defined. Fix: apply the following patch to amber9/src/sander/runmd.f ------------------------------------------------------------------------------ *** src/sander/runmd.f Mon Feb 18 12:50:34 2008 --- src/sander/runmd.f Mon Feb 18 12:52:44 2008 *************** *** 818,823 **** --- 818,828 ---- iprint = 0 if( nstep == 0 .or. nstep+1 == nstlim ) iprint = 1 ! TIME_force is started and stopped inside force + #ifdef MPI + if( initremd ) then + irespa = 0 + end if + #endif call force(xx,ix,ih,ipairs,x,f,ener(23),vir, & xx(l96),xx(l97),xx(l98),xx(l99), qsetup,qpsander, & do_list_update) *************** *** 830,836 **** call cnstphwrite(ix(icpresst),icpselres,ix(icptrsct)) end if ! #ifdef MPI if ( icfe /= 0 )then --- 835,846 ---- call cnstphwrite(ix(icpresst),icpselres,ix(icptrsct)) end if ! #ifdef MPI ! if( initremd ) then ! irespa = 1 ! end if ! #endif ! #ifdef MPI if ( icfe /= 0 )then ------------------------------------------------------------------------------ Temporary Workarounds: None ********>Bugfix 42: Author: Ross Walker Date: 04/15/08 Programs: sander Description: QM/MM Calculations with semiempirical should be restricted to singlets only due to the lack of support for calculating the spin pairing energy vs unoccupied orbital energy for unpaired electrons. Fix: apply the following patch to amber9/src/sander/qmmm_module.f apply the following patch to amber9/test/makefile ---------------------------------------------------------------------------- --- src/sander/qmmm_module.f 2008-04-15 10:05:39.000000000 -0700 +++ src/sander/qmmm_module.f 2008-04-15 10:06:23.000000000 -0700 @@ -100,7 +100,7 @@ integer :: qmtheory !Level of theory to use for QM region (Hamiltonian) 1 = PM3, 2 = AM1, 3 = MNDO (Default = PM3) ! 4 = PDDG/PM3, 5 = PDDG/MNDO, 6 = PM3CARB1 integer :: qmcharge !Charge of the QM region in electron units - must be an integer charge. (Default = 0) - integer :: spin !Spin state - default = 1 (singlet). Valid values = 1 to 6. + integer :: spin !Spin state - default = 1 (singlet). Current Valid values = 1 (alternate options not currently available). integer :: verbosity !Controls amount of info printed about qm part of calc - (Default = 0) integer :: itrmax !Maximum number of SCF cycles to conduct before assuming convergence has failed. (Default = 1000). integer :: qmshake !Whether to shake qm atoms if ntc>1 (default = 1 - shake QM atoms) 0 = do not shake. @@ -1297,7 +1297,9 @@ call int_legal_range('QMMM: (Density Matrix Convergence) ', tight_p_conv,0,1) call float_legal_range('QMMM: (SCF Convergence) ', scfconv,1.0D-16,1.0D0) call int_legal_range('QMMM: (PRINT CHARGES) ', printcharges,0,1) - call int_legal_range('QMMM: (Spin State) ', spin,1,6) + call int_legal_range('QMMM: (Spin State) ', spin,1,1) +!RCW: Currently limit spin state to singlets only since the code for spin>1 does not exist / work at present. +! WARNING - IF WE LATER ALLOW SPIN>1 qm2_densit will need updating. call int_legal_range('QMMM: (Peptide Correction) ',peptide_corr,0,1) call int_legal_range('QMMM: (QM-QM RIJ in Core) ',qmqmrij_incore,0,1) call int_legal_range('QMMM: (QM-MM RIJ in Core) ',qmmmrij_incore,0,1) --- test/Makefile 2008-04-15 10:09:57.000000000 -0700 +++ test/Makefile 2008-04-15 10:01:53.000000000 -0700 @@ -128,11 +128,6 @@ cd qmmm2/pure_QM_MD; ./Run.nma_md_qmgb1 cd qmmm2/pure_QM_MD; ./Run.nma_md_qmgb2 cd qmmm2/pure_QM_MD; ./Run.nma_md_qmgb2_saltcon - cd qmmm2/pure_QM_MD; ./Run.nma_md_doublet - cd qmmm2/pure_QM_MD; ./Run.nma_md_triplet - cd qmmm2/pure_QM_MD; ./Run.nma_md_quartet - cd qmmm2/pure_QM_MD; ./Run.nma_md_quintet - cd qmmm2/pure_QM_MD; ./Run.nma_md_sextet cd qmmm2/pure_QM_MD; ./Run.C6H4FCL_md cd qmmm2/pure_QM_MD_shake; ./Run.nma_md cd qmmm2/pure_QM_MD_tight_p; ./Run.nma ------------------------------------------------------------------------------ Temporary Workarounds: Do not use spin>1 in qmmm namelist. ********>Bugfix 43 Author: Daniel R. Roe Date: 04/30/2008 Programs: sander Description: Change sander so that when imin=5, the input trajectory is specified with -y instead of -x. This allows the user to output the minimized frames in the mdcrd file, restoring normal -x use. This patch also modifies the trajene testcase to adjust for the above changes. Fix: This patch acctually affects multiple files. So, run it from the $AMBERHOME directory, with: $ patch -p0 -N -r patch_rejects < bugfix.43 ------------------------------------------------------------------------------ diff -Naur oldsander/src/sander/dynlib.f newsander/src/sander/dynlib.f --- src/sander/dynlib.f 2008-04-28 16:59:12.000000000 -0400 +++ src/sander/dynlib.f 2008-04-28 17:05:19.000000000 -0400 @@ -163,15 +163,9 @@ ! ----- FORMATTED DUMPING ----- if (ntwx > 0) then - if (imin == 5) then - call amopen(MDCRD_UNIT,mdcrd,'O','F','R') - read(MDCRD_UNIT,1000) title - write (6,1000) title - else ! call amopen(MDCRD_UNIT,mdcrd,owrite,'F',facc) call amopen(MDCRD_UNIT,mdcrd,'U','F',facc) if(facc /= 'A') write(MDCRD_UNIT,1000) title - end if end if if (ntwv > 0) then call amopen(MDVEL_UNIT,mdvel,owrite,'F','W') @@ -210,6 +204,7 @@ if ( ntwv > 0 ) close( MDVEL_UNIT ) end if if ( ntwe > 0 ) close( MDEN_UNIT ) + if ( imin == 5 ) close( INPTRAJ_UNIT ) if ( ntpr > 0 ) close( 7 ) if ( icnstph /= 0 ) close ( CPOUT_UNIT ) end if diff -Naur oldsander/src/sander/files.h newsander/src/sander/files.h --- src/sander/files.h 2008-04-28 16:59:12.000000000 -0400 +++ src/sander/files.h 2008-04-28 17:06:45.000000000 -0400 @@ -5,13 +5,13 @@ character(len=256) mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, nmrf, mincor, & vecs, radii, freqe,redir(8),rstdip,mddip,inpdip,groups,gpes, & - cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file + cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file, inptraj character owrite, facc common /files/ groupbuffer, mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, nmrf, mincor, & vecs, radii, freqe, owrite, facc,rstdip,mddip,inpdip,groups,gpes, & - cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file + cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file, inptraj ! put this in a separate common block to stop the compiler from ! complaining about misalignment @@ -21,11 +21,13 @@ ! File units ! An I/O Unit resource manager does not exist. integer MDCRD_UNIT +integer INPTRAJ_UNIT integer MDEN_UNIT integer MDINFO_UNIT integer MDVEL_UNIT parameter ( MDINFO_UNIT = 7 ) parameter ( MDCRD_UNIT = 12 ) +parameter ( INPTRAJ_UNIT = 24 ) parameter ( MDEN_UNIT = 15 ) parameter ( MDVEL_UNIT = 13 ) integer, parameter :: CNSTPH_UNIT = 18, CPOUT_UNIT = 19 diff -Naur oldsander/src/sander/mdfil.f newsander/src/sander/mdfil.f --- src/sander/mdfil.f 2008-04-28 16:59:12.000000000 -0400 +++ src/sander/mdfil.f 2008-04-28 17:09:34.000000000 -0400 @@ -44,6 +44,7 @@ mdvel = 'mdvel' mden = 'mden' mdcrd = 'mdcrd' + inptraj = 'inptraj' mdinfo = 'mdinfo' vecs = 'vecs' freqe = 'dummy' @@ -127,6 +128,9 @@ else if (arg == '-x'.or.arg == '-t') then iarg = iarg + 1 call getarg_wrap(iarg,mdcrd) + else if (arg == '-y' ) then + iarg = iarg + 1 + call getarg_wrap(iarg,inptraj) else if (arg == '-inf') then iarg = iarg + 1 call getarg_wrap(iarg,mdinfo) @@ -232,7 +236,7 @@ '-r restrt',/19x,'[-ref refc -x mdcrd -v mdvel -e mden ', & '-idip inpdip -rdip rstdip -mdip mddip ', & '-ng numgroup -remlog remlog -rem [0|1|2] ', & - '-inf mdinfo -radii radii]' & + '-inf mdinfo -radii radii -y inptraj]' & , /, 'Consult the manual for additional options.') end subroutine mdfil @@ -251,6 +255,7 @@ ! '-e MDEN ???', ! '-v MDVEL ???', ! '-x MDCRD ???', +! '-y INPTRAJ input trajectory for imin=5=', ! '-t MDCRD alias for -x MDCRD', ! '-inf MDINFO ???', ! '-idip INPDIP ???', diff -Naur oldsander/src/sander/mdread.f newsander/src/sander/mdread.f --- src/sander/mdread.f 2008-04-28 16:59:12.000000000 -0400 +++ src/sander/mdread.f 2008-05-05 07:46:54.000000000 -0400 @@ -108,7 +108,8 @@ 'RESTRT',restrt(1:70) , 'REFC' ,refc(1:70) , & 'MDVEL' ,mdvel(1:70) , 'MDEN' ,mden(1:70) , & 'MDCRD' ,mdcrd(1:70) , 'MDINFO' ,mdinfo(1:70), & - 'INPDIP', inpdip(1:70), 'RSTDIP', rstdip(1:70) + 'INPDIP', inpdip(1:70), 'RSTDIP', rstdip(1:70), & + 'INPTRAJ', inptraj(1:70) ! Echo the input file to the user: call echoin(5,6) @@ -1425,6 +1426,15 @@ write(6,'(/2x,a,i3,a)') 'IMIN (',imin,') must be >= 0.' inerr = 1 end if + if (imin==5 .and. ioutfm/=0) then + write(6,'(/2x,a,i3,a)') 'IMIN=5 currently requires formatted mdcrd/inptraj (ioutfm=0).' + inerr=1 + endif + if (imin == 5 .and. ifbox /= 0 .and. ntb /= 0) then + write(6,'(/2x,a,i3,a)') 'IMIN=5 does not support periodic boundaries (ifbox>0, ntb>0).' + inerr = 1 + end if + if (iscale > mxvar) then write(6,9501) iscale,mxvar diff -Naur oldsander/src/sander/trajene.f newsander/src/sander/trajene.f --- src/sander/trajene.f 2008-04-29 09:30:51.000000000 -0400 +++ src/sander/trajene.f 2008-04-30 09:34:19.000000000 -0400 @@ -10,20 +10,40 @@ !+ [Enter a one-line description of subroutine trajene here] subroutine trajene(x,ix,ih,ipairs,ene,ok,qsetup,qpsander) + use nblist,only: fill_tranvec,a,b,c!,alpha,beta,gamma,nbflag,cutoffnb + use constants,only: one,half + implicit none integer ipairs(*) _REAL_ carrms - _REAL_ x(*),ene(*) + _REAL_ x(*),ene(*),oldbox(3),rmu(3) integer ix(*) character(len=4) ih(*) - logical ok,qsetup,qpsander + logical ok,qsetup,qpsander,loutfm integer member,j # include "memory.h" # include "tgtmd.h" +! DAN ROE: Is extra.h still needed? # include "extra.h" -# include "box.h" +! needed for ntb, box +# include "box.h" +!# include "ew_cntrl.h" +!# include "ew_erfc_spline.h" +! needed for nfft +# include "ew_pme_recip.h" +! Needed for INPTRAJ_UNIT, inptraj +# include "files.h" + + loutfm = ioutfm <= 0 + + ! Open the inptraj file for coordinate reading + call amopen(INPTRAJ_UNIT,inptraj,'O','F','R') + + read(INPTRAJ_UNIT,100) title + write (6,100) title + 100 format(a80) member=0 @@ -33,13 +53,67 @@ ! --- read next coordinate set from trajectory - read(12,110,end=1000,err=1010) (x(j),j=lcrd,lcrd+natom*3-1) + read(INPTRAJ_UNIT,110,end=1000,err=1010) (x(j),j=lcrd,lcrd+natom*3-1) - if (ifbox > 0) read(12,110,end=1000,err=1010) + ! DAN ROE: + ! If box coords are present in trajectory (ntb>0), read them in and + ! update the unit cell and grid size. + if (ntb>0) then + ! 1- Save old box coords. + oldbox(1) = box(1) + oldbox(2) = box(2) + oldbox(3) = box(3) + !write(6,*) "DEBUG: OLDBOX: ",oldbox(1),oldbox(2),oldbox(3) + !write(6,*) "DEBUG: OLDabc: ",a,b,c + + ! 2- Read in current box coords. + read(INPTRAJ_UNIT,'(3f8.3)',end=1000,err=1010) box(1), box(2), box(3) + !write(6,*) "DEBUG: BOX: ",box(1),box(2),box(3) + + ! 3- If the box size has changed, some parameters have to be recalc. + if (box(1)/=oldbox(1).or.box(2)/=oldbox(2).or.box(3)/=oldbox(3)) then + + ! 3a- Calculate box scaling factors + rmu(1) = box(1) / oldbox(1) + rmu(2) = box(2) / oldbox(2) + rmu(3) = box(3) / oldbox(3) + !write(6,*) "DEBUG: RMU: ",rmu(1),rmu(2),rmu(3) + + ! 3b- Update the box + ! DAN ROE: Make sure fill_tranvec is needed. + call redo_ucell(rmu) + call fill_tranvec() + !write(6,*) "DEBUG: NEWabc: ",a,b,c + + ! 3c- Recompute grid sizes + ! RCFFT needs an even dimension for x direction + call compute_nfft((a + one)*half ,nfft1) + nfft1=nfft1*2 + call compute_nfft(b,nfft2) + call compute_nfft(c,nfft3) + endif ! box sizes have changed + + ! DAN ROE: More Debug + !write(6,'(/a)') 'Ewald parameters:' + !write(6,'(5x,4(a,i8))') 'verbose =',verbose, & + ! ', ew_type =',ew_type,', nbflag =',nbflag, & + ! ', use_pme =',use_pme + !write(6,'(5x,4(a,i8))') 'vdwmeth =',vdwmeth, & + ! ', eedmeth =',eedmeth,', netfrc =',netfrc + !write(6, 9002) a, b, c + !write(6, 9003) alpha, beta, gamma + !write(6, 9004) nfft1, nfft2, nfft3 + !write(6, 9006) cutoffnb, dsum_tol + !write(6, 9007) ew_coeff + !write(6, 9005) order + !9002 format (5x,'Box X =',f9.3,3x,'Box Y =',f9.3,3x,'Box Z =',f9.3) + !9003 format (5x,'Alpha =',f9.3,3x,'Beta =',f9.3,3x,'Gamma =',f9.3) + !9004 format (5x,'NFFT1 =',i5 ,7x,'NFFT2 =',i5 ,7x,'NFFT3 =',i5) + !9005 format (5x,'Interpolation order =',i5) + !9006 format (5x,'Cutoff=',f9.3,3x,'Tol =',e9.3) + !9007 format (5x,'Ewald Coefficient =',f9.5) + endif ! ntb>0 - ! --- uncomment this to force box read if prmtop doesn't have it - ! but traj does: - ! READ(12,110,END=1000,ERR=1010) 110 format(10f8.3) member=member+1 @@ -51,13 +125,23 @@ x(l95),ene,carrms,qsetup,qpsander) write (6,364) ene(23),carrms - 364 format ('minimization completed, ENE=',1x,e12.6, & + 364 format ('minimization completed, ENE=',1x,e14.8, & 1x,'RMS=',1x,e12.6) if (master .and. itgtmd == 1) then write (6,'(a,f8.3)') "Final RMSD from reference: ",rmsdvalue end if + ! write the frame to the mdcrd file if the user has set ntwx=1 + ! don't worry about imaging etc since we write the same way it came in + + if (master .and. ntwx >= 1) then + call corpac(x(lcrd),1,natom*3,MDCRD_UNIT,loutfm) + if(ntb > 0) call corpac(box,1,3,MDCRD_UNIT,loutfm) + !elseif (master) then + ! write (6,*) "Not writing coordinates to mdcrd due to NTWX value" + endif + ! ---loop for next coordinate set end do diff -Naur oldsander/test/trajene/mdcrd.out.save newsander/test/trajene/mdcrd.out.save --- test/trajene/mdcrd.out.save 1969-12-31 19:00:00.000000000 -0500 +++ test/trajene/mdcrd.out.save 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5.084 -6.939 4.506 5.842 -6.694 6.431 + 6.513 -7.498 6.732 6.465 -5.917 5.988 5.330 -6.282 7.301 diff -Naur oldsander/test/trajene/Run.trajene newsander/test/trajene/Run.trajene --- test/trajene/Run.trajene 2008-04-29 10:13:20.000000000 -0400 +++ test/trajene/Run.trajene 2008-04-29 10:35:57.000000000 -0400 @@ -14,12 +14,14 @@ -o trajene.out \ -p prmtop \ -c inpcrd \ --x mdcrd \ +-x mdcrd.out \ +-y mdcrd \ -ref inpcrd \ -inf trajeneinfo \ -r trajenerestrt < dummy || goto error ../dacdif trajene.out.save trajene.out +../dacdif mdcrd.out.save mdcrd.out /bin/rm -f trajeneinfo trajenerestrt dummy exit(0) diff -Naur oldsander/test/trajene/trajene.in newsander/test/trajene/trajene.in --- test/trajene/trajene.in 2008-04-29 10:13:20.000000000 -0400 +++ test/trajene/trajene.in 2008-04-29 10:20:35.000000000 -0400 @@ -4,7 +4,7 @@ igb = 1, dx0=0.000001, ntt = 1, tol=0.000001, ntb=0, ntc=1, ntf=1, - ntwx = 5000, ntwe = 0, ntwr = 1000, ntpr = 5000, + ntwx = 1, ntwe = 0, ntwr = 1000, ntpr = 5000, scee = 1.2, cut = 100.0, itgtmd=1, tgtrmsd=.0, tgtmdfrc=0.000, tgtfitmask=":3-10@CA,N,C,O,H", diff -Naur oldsander/test/trajene/trajene.out.save newsander/test/trajene/trajene.out.save --- test/trajene/trajene.out.save 2008-04-29 10:13:20.000000000 -0400 +++ test/trajene/trajene.out.save 2008-04-29 10:36:20.000000000 -0400 @@ -3,7 +3,7 @@ Amber 9 SANDER 2006 ------------------------------------------------------- -| Run on 01/18/2006 at 13:22:46 +| Run on 04/29/2008 at 10:33:33 [-O]verwriting output File Assignments: @@ -15,11 +15,13 @@ | REFC: inpcrd | MDVEL: mdvel | MDEN: mden -| MDCRD: mdcrd +| MDCRD: mdcrd.out |MDINFO: trajeneinfo |INPDIP: inpdip |RSTDIP: rstdip +|INPTRA: mdcrd +| Here is the input file: @@ -29,7 +31,7 @@ igb = 1, dx0=0.000001, ntt = 1, tol=0.000001, ntb=0, ntc=1, ntf=1, - ntwx = 5000, ntwe = 0, ntwr = 1000, ntpr = 5000, + ntwx = 1, ntwe = 0, ntwr = 1000, ntpr = 5000, scee = 1.2, cut = 100.0, itgtmd=1, tgtrmsd=.0, tgtmdfrc=0.000, tgtfitmask=":3-10@CA,N,C,O,H", @@ -41,7 +43,7 @@ 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: +| Flags: MPI | New format PARM file being parsed. | Version = 1.000 Date = 12/03/01 Time = 13:16:16 NATOM = 223 NTYPES = 12 NBONH = 106 MBONA = 124 @@ -54,13 +56,13 @@ | Memory Use Allocated -| Real 15482 +| Real 16191 | Hollerith 1353 -| Integer 30840 +| Integer 31070 | Max Pairs 1 | nblistReal 0 | nblist Int 0 -| Total 246 kbytes +| Total 253 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals @@ -78,7 +80,7 @@ Nature and format of output: ntxo = 1, ntpr = 5000, ntrx = 1, ntwr = 1000 - iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0 + iwrap = 0, ntwx = 1, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: @@ -107,6 +109,8 @@ 5. REFERENCE ATOM COORDINATES +| INFO: Old style inpcrd file read + Mask ":3-10@CA,N,C,O,H" matches 40 atoms Mask ":3-10@CA,N,C,O,H" matches 40 atoms @@ -118,13 +122,17 @@ begin time read from input coords = 24000.000 ps Number of triangulated 3-point waters found: 0 - +| Atom division among processors: +| 0 223 +| Running AMBER/MPI version on 1 nodes + -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- POST-PROCESSING OF TRAJECTORY ENERGIES + minimizing coord set # 1 @@ -153,7 +161,7 @@ 1-4 VDW = 52.5576 1-4 EEL = 720.6593 RESTRAINT = 0.0000 Current RMSD from reference: 4.358 Current target RMSD: 0.000 -minimization completed, ENE= -.214796E+03 RMS= 0.144000E+02 +minimization completed, ENE= -.21479639E+03 RMS= 0.144000E+02 Final RMSD from reference: 4.358 minimizing coord set # 2 @@ -183,7 +191,7 @@ 1-4 VDW = 50.0350 1-4 EEL = 731.5335 RESTRAINT = 0.0000 Current RMSD from reference: 4.603 Current target RMSD: 0.000 -minimization completed, ENE= -.250467E+03 RMS= 0.134200E+02 +minimization completed, ENE= -.25046650E+03 RMS= 0.134200E+02 Final RMSD from reference: 4.603 minimizing coord set # 3 @@ -213,7 +221,7 @@ 1-4 VDW = 54.2986 1-4 EEL = 717.3544 RESTRAINT = 0.0000 Current RMSD from reference: 4.481 Current target RMSD: 0.000 -minimization completed, ENE= -.261636E+03 RMS= 0.127755E+02 +minimization completed, ENE= -.26163566E+03 RMS= 0.127755E+02 Final RMSD from reference: 4.481 minimizing coord set # 4 @@ -243,7 +251,7 @@ 1-4 VDW = 47.8629 1-4 EEL = 735.3937 RESTRAINT = 0.0000 Current RMSD from reference: 4.621 Current target RMSD: 0.000 -minimization completed, ENE= -.266470E+03 RMS= 0.121917E+02 +minimization completed, ENE= -.26647026E+03 RMS= 0.121917E+02 Final RMSD from reference: 4.621 minimizing coord set # 5 @@ -273,7 +281,7 @@ 1-4 VDW = 52.0438 1-4 EEL = 735.4401 RESTRAINT = 0.0000 Current RMSD from reference: 3.994 Current target RMSD: 0.000 -minimization completed, ENE= -.258503E+03 RMS= 0.125815E+02 +minimization completed, ENE= -.25850334E+03 RMS= 0.125815E+02 Final RMSD from reference: 3.994 minimizing coord set # 6 @@ -303,7 +311,7 @@ 1-4 VDW = 47.4387 1-4 EEL = 738.4183 RESTRAINT = 0.0000 Current RMSD from reference: 3.463 Current target RMSD: 0.000 -minimization completed, ENE= -.264113E+03 RMS= 0.121409E+02 +minimization completed, ENE= -.26411350E+03 RMS= 0.121409E+02 Final RMSD from reference: 3.463 minimizing coord set # 7 @@ -333,7 +341,7 @@ 1-4 VDW = 49.3637 1-4 EEL = 739.6043 RESTRAINT = 0.0000 Current RMSD from reference: 2.917 Current target RMSD: 0.000 -minimization completed, ENE= -.283123E+03 RMS= 0.120525E+02 +minimization completed, ENE= -.28312316E+03 RMS= 0.120525E+02 Final RMSD from reference: 2.917 minimizing coord set # 8 @@ -363,7 +371,7 @@ 1-4 VDW = 49.7728 1-4 EEL = 721.0063 RESTRAINT = 0.0000 Current RMSD from reference: 3.078 Current target RMSD: 0.000 -minimization completed, ENE= -.275864E+03 RMS= 0.114205E+02 +minimization completed, ENE= -.27586356E+03 RMS= 0.114205E+02 Final RMSD from reference: 3.078 minimizing coord set # 9 @@ -393,7 +401,7 @@ 1-4 VDW = 54.1751 1-4 EEL = 732.1998 RESTRAINT = 0.0000 Current RMSD from reference: 3.259 Current target RMSD: 0.000 -minimization completed, ENE= -.287212E+03 RMS= 0.117896E+02 +minimization completed, ENE= -.28721151E+03 RMS= 0.117896E+02 Final RMSD from reference: 3.259 minimizing coord set # 10 @@ -423,7 +431,7 @@ 1-4 VDW = 46.9014 1-4 EEL = 731.4305 RESTRAINT = 0.0000 Current RMSD from reference: 3.613 Current target RMSD: 0.000 -minimization completed, ENE= -.271900E+03 RMS= 0.127394E+02 +minimization completed, ENE= -.27189982E+03 RMS= 0.127394E+02 Final RMSD from reference: 3.613 minimizing coord set # 11 @@ -453,7 +461,7 @@ 1-4 VDW = 50.5949 1-4 EEL = 749.4602 RESTRAINT = 0.0000 Current RMSD from reference: 3.177 Current target RMSD: 0.000 -minimization completed, ENE= -.266716E+03 RMS= 0.126386E+02 +minimization completed, ENE= -.26671591E+03 RMS= 0.126386E+02 Final RMSD from reference: 3.177 minimizing coord set # 12 @@ -483,7 +491,7 @@ 1-4 VDW = 51.3581 1-4 EEL = 740.2247 RESTRAINT = 0.0000 Current RMSD from reference: 4.140 Current target RMSD: 0.000 -minimization completed, ENE= -.264121E+03 RMS= 0.119992E+02 +minimization completed, ENE= -.26412150E+03 RMS= 0.119992E+02 Final RMSD from reference: 4.140 minimizing coord set # 13 @@ -513,7 +521,7 @@ 1-4 VDW = 48.9459 1-4 EEL = 743.2015 RESTRAINT = 0.0000 Current RMSD from reference: 4.464 Current target RMSD: 0.000 -minimization completed, ENE= -.267120E+03 RMS= 0.122623E+02 +minimization completed, ENE= -.26711956E+03 RMS= 0.122623E+02 Final RMSD from reference: 4.464 minimizing coord set # 14 @@ -543,7 +551,7 @@ 1-4 VDW = 50.5029 1-4 EEL = 739.0194 RESTRAINT = 0.0000 Current RMSD from reference: 4.455 Current target RMSD: 0.000 -minimization completed, ENE= -.260118E+03 RMS= 0.136689E+02 +minimization completed, ENE= -.26011779E+03 RMS= 0.136689E+02 Final RMSD from reference: 4.455 minimizing coord set # 15 @@ -573,7 +581,7 @@ 1-4 VDW = 50.9586 1-4 EEL = 734.6753 RESTRAINT = 0.0000 Current RMSD from reference: 5.291 Current target RMSD: 0.000 -minimization completed, ENE= -.271191E+03 RMS= 0.122150E+02 +minimization completed, ENE= -.27119060E+03 RMS= 0.122150E+02 Final RMSD from reference: 5.291 minimizing coord set # 16 @@ -603,7 +611,7 @@ 1-4 VDW = 50.9036 1-4 EEL = 735.9800 RESTRAINT = 0.0000 Current RMSD from reference: 5.318 Current target RMSD: 0.000 -minimization completed, ENE= -.265659E+03 RMS= 0.124612E+02 +minimization completed, ENE= -.26565850E+03 RMS= 0.124612E+02 Final RMSD from reference: 5.318 minimizing coord set # 17 @@ -633,7 +641,7 @@ 1-4 VDW = 53.4625 1-4 EEL = 733.3596 RESTRAINT = 0.0000 Current RMSD from reference: 5.702 Current target RMSD: 0.000 -minimization completed, ENE= -.264113E+03 RMS= 0.125990E+02 +minimization completed, ENE= -.26411316E+03 RMS= 0.125990E+02 Final RMSD from reference: 5.702 minimizing coord set # 18 @@ -663,7 +671,7 @@ 1-4 VDW = 49.1075 1-4 EEL = 744.1836 RESTRAINT = 0.0000 Current RMSD from reference: 5.646 Current target RMSD: 0.000 -minimization completed, ENE= -.275320E+03 RMS= 0.120577E+02 +minimization completed, ENE= -.27532001E+03 RMS= 0.120577E+02 Final RMSD from reference: 5.646 minimizing coord set # 19 @@ -693,7 +701,7 @@ 1-4 VDW = 47.2248 1-4 EEL = 744.9509 RESTRAINT = 0.0000 Current RMSD from reference: 5.138 Current target RMSD: 0.000 -minimization completed, ENE= -.263379E+03 RMS= 0.128967E+02 +minimization completed, ENE= -.26337922E+03 RMS= 0.128967E+02 Final RMSD from reference: 5.138 minimizing coord set # 20 @@ -723,7 +731,7 @@ 1-4 VDW = 50.6547 1-4 EEL = 734.8950 RESTRAINT = 0.0000 Current RMSD from reference: 5.421 Current target RMSD: 0.000 -minimization completed, ENE= -.260359E+03 RMS= 0.130209E+02 +minimization completed, ENE= -.26035927E+03 RMS= 0.130209E+02 Final RMSD from reference: 5.421 minimizing coord set # 21 @@ -753,7 +761,7 @@ 1-4 VDW = 49.0941 1-4 EEL = 726.2809 RESTRAINT = 0.0000 Current RMSD from reference: 5.928 Current target RMSD: 0.000 -minimization completed, ENE= -.281949E+03 RMS= 0.119739E+02 +minimization completed, ENE= -.28194940E+03 RMS= 0.119739E+02 Final RMSD from reference: 5.928 minimizing coord set # 22 @@ -783,7 +791,7 @@ 1-4 VDW = 46.3157 1-4 EEL = 721.1287 RESTRAINT = 0.0000 Current RMSD from reference: 5.959 Current target RMSD: 0.000 -minimization completed, ENE= -.267718E+03 RMS= 0.130076E+02 +minimization completed, ENE= -.26771847E+03 RMS= 0.130076E+02 Final RMSD from reference: 5.959 minimizing coord set # 23 @@ -813,7 +821,7 @@ 1-4 VDW = 52.1440 1-4 EEL = 727.3587 RESTRAINT = 0.0000 Current RMSD from reference: 5.901 Current target RMSD: 0.000 -minimization completed, ENE= -.266548E+03 RMS= 0.123795E+02 +minimization completed, ENE= -.26654764E+03 RMS= 0.123795E+02 Final RMSD from reference: 5.901 minimizing coord set # 24 @@ -843,7 +851,7 @@ 1-4 VDW = 48.8886 1-4 EEL = 749.1815 RESTRAINT = 0.0000 Current RMSD from reference: 5.498 Current target RMSD: 0.000 -minimization completed, ENE= -.266535E+03 RMS= 0.126974E+02 +minimization completed, ENE= -.26653547E+03 RMS= 0.126974E+02 Final RMSD from reference: 5.498 minimizing coord set # 25 @@ -873,7 +881,7 @@ 1-4 VDW = 47.7706 1-4 EEL = 728.9346 RESTRAINT = 0.0000 Current RMSD from reference: 5.380 Current target RMSD: 0.000 -minimization completed, ENE= -.272043E+03 RMS= 0.122014E+02 +minimization completed, ENE= -.27204280E+03 RMS= 0.122014E+02 Final RMSD from reference: 5.380 minimizing coord set # 26 @@ -903,7 +911,7 @@ 1-4 VDW = 49.2616 1-4 EEL = 724.2290 RESTRAINT = 0.0000 Current RMSD from reference: 5.397 Current target RMSD: 0.000 -minimization completed, ENE= -.281929E+03 RMS= 0.124789E+02 +minimization completed, ENE= -.28192856E+03 RMS= 0.124789E+02 Final RMSD from reference: 5.397 minimizing coord set # 27 @@ -933,7 +941,7 @@ 1-4 VDW = 51.2719 1-4 EEL = 733.2640 RESTRAINT = 0.0000 Current RMSD from reference: 5.167 Current target RMSD: 0.000 -minimization completed, ENE= -.275748E+03 RMS= 0.129470E+02 +minimization completed, ENE= -.27574791E+03 RMS= 0.129470E+02 Final RMSD from reference: 5.167 minimizing coord set # 28 @@ -963,7 +971,7 @@ 1-4 VDW = 46.2348 1-4 EEL = 740.2726 RESTRAINT = 0.0000 Current RMSD from reference: 5.574 Current target RMSD: 0.000 -minimization completed, ENE= -.268433E+03 RMS= 0.116187E+02 +minimization completed, ENE= -.26843315E+03 RMS= 0.116187E+02 Final RMSD from reference: 5.574 minimizing coord set # 29 @@ -993,7 +1001,7 @@ 1-4 VDW = 49.7399 1-4 EEL = 722.0023 RESTRAINT = 0.0000 Current RMSD from reference: 5.742 Current target RMSD: 0.000 -minimization completed, ENE= -.262657E+03 RMS= 0.121382E+02 +minimization completed, ENE= -.26265669E+03 RMS= 0.121382E+02 Final RMSD from reference: 5.742 minimizing coord set # 30 @@ -1023,7 +1031,7 @@ 1-4 VDW = 47.1578 1-4 EEL = 740.4388 RESTRAINT = 0.0000 Current RMSD from reference: 5.842 Current target RMSD: 0.000 -minimization completed, ENE= -.270423E+03 RMS= 0.123799E+02 +minimization completed, ENE= -.27042316E+03 RMS= 0.123799E+02 Final RMSD from reference: 5.842 minimizing coord set # 31 @@ -1053,7 +1061,7 @@ 1-4 VDW = 50.0730 1-4 EEL = 730.7932 RESTRAINT = 0.0000 Current RMSD from reference: 5.771 Current target RMSD: 0.000 -minimization completed, ENE= -.262629E+03 RMS= 0.138063E+02 +minimization completed, ENE= -.26262942E+03 RMS= 0.138063E+02 Final RMSD from reference: 5.771 minimizing coord set # 32 @@ -1083,7 +1091,7 @@ 1-4 VDW = 53.3038 1-4 EEL = 742.5213 RESTRAINT = 0.0000 Current RMSD from reference: 5.578 Current target RMSD: 0.000 -minimization completed, ENE= -.271274E+03 RMS= 0.125080E+02 +minimization completed, ENE= -.27127357E+03 RMS= 0.125080E+02 Final RMSD from reference: 5.578 minimizing coord set # 33 @@ -1113,7 +1121,7 @@ 1-4 VDW = 47.3858 1-4 EEL = 744.6296 RESTRAINT = 0.0000 Current RMSD from reference: 5.505 Current target RMSD: 0.000 -minimization completed, ENE= -.278271E+03 RMS= 0.118404E+02 +minimization completed, ENE= -.27827089E+03 RMS= 0.118404E+02 Final RMSD from reference: 5.505 minimizing coord set # 34 @@ -1143,7 +1151,7 @@ 1-4 VDW = 51.1371 1-4 EEL = 728.7550 RESTRAINT = 0.0000 Current RMSD from reference: 5.736 Current target RMSD: 0.000 -minimization completed, ENE= -.266993E+03 RMS= 0.124872E+02 +minimization completed, ENE= -.26699268E+03 RMS= 0.124872E+02 Final RMSD from reference: 5.736 minimizing coord set # 35 @@ -1173,7 +1181,7 @@ 1-4 VDW = 47.3978 1-4 EEL = 719.5109 RESTRAINT = 0.0000 Current RMSD from reference: 5.995 Current target RMSD: 0.000 -minimization completed, ENE= -.272319E+03 RMS= 0.126169E+02 +minimization completed, ENE= -.27231876E+03 RMS= 0.126169E+02 Final RMSD from reference: 5.995 minimizing coord set # 36 @@ -1203,7 +1211,7 @@ 1-4 VDW = 49.2525 1-4 EEL = 733.2884 RESTRAINT = 0.0000 Current RMSD from reference: 5.861 Current target RMSD: 0.000 -minimization completed, ENE= -.277826E+03 RMS= 0.126310E+02 +minimization completed, ENE= -.27782615E+03 RMS= 0.126310E+02 Final RMSD from reference: 5.861 minimizing coord set # 37 @@ -1233,7 +1241,7 @@ 1-4 VDW = 49.8626 1-4 EEL = 731.9900 RESTRAINT = 0.0000 Current RMSD from reference: 5.291 Current target RMSD: 0.000 -minimization completed, ENE= -.258982E+03 RMS= 0.131562E+02 +minimization completed, ENE= -.25898155E+03 RMS= 0.131562E+02 Final RMSD from reference: 5.291 minimizing coord set # 38 @@ -1263,7 +1271,7 @@ 1-4 VDW = 54.4104 1-4 EEL = 720.8158 RESTRAINT = 0.0000 Current RMSD from reference: 5.383 Current target RMSD: 0.000 -minimization completed, ENE= -.271023E+03 RMS= 0.124442E+02 +minimization completed, ENE= -.27102328E+03 RMS= 0.124442E+02 Final RMSD from reference: 5.383 minimizing coord set # 39 @@ -1293,7 +1301,7 @@ 1-4 VDW = 48.6377 1-4 EEL = 727.7397 RESTRAINT = 0.0000 Current RMSD from reference: 5.692 Current target RMSD: 0.000 -minimization completed, ENE= -.266648E+03 RMS= 0.128745E+02 +minimization completed, ENE= -.26664816E+03 RMS= 0.128745E+02 Final RMSD from reference: 5.692 minimizing coord set # 40 @@ -1323,7 +1331,7 @@ 1-4 VDW = 47.2921 1-4 EEL = 731.8777 RESTRAINT = 0.0000 Current RMSD from reference: 5.084 Current target RMSD: 0.000 -minimization completed, ENE= -.267757E+03 RMS= 0.117704E+02 +minimization completed, ENE= -.26775697E+03 RMS= 0.117704E+02 Final RMSD from reference: 5.084 minimizing coord set # 41 @@ -1353,7 +1361,7 @@ 1-4 VDW = 53.8827 1-4 EEL = 734.2242 RESTRAINT = 0.0000 Current RMSD from reference: 5.255 Current target RMSD: 0.000 -minimization completed, ENE= -.273956E+03 RMS= 0.119881E+02 +minimization completed, ENE= -.27395568E+03 RMS= 0.119881E+02 Final RMSD from reference: 5.255 minimizing coord set # 42 @@ -1383,7 +1391,7 @@ 1-4 VDW = 48.6131 1-4 EEL = 737.3587 RESTRAINT = 0.0000 Current RMSD from reference: 5.348 Current target RMSD: 0.000 -minimization completed, ENE= -.276660E+03 RMS= 0.124187E+02 +minimization completed, ENE= -.27665951E+03 RMS= 0.124187E+02 Final RMSD from reference: 5.348 minimizing coord set # 43 @@ -1413,7 +1421,7 @@ 1-4 VDW = 47.6236 1-4 EEL = 729.8565 RESTRAINT = 0.0000 Current RMSD from reference: 5.541 Current target RMSD: 0.000 -minimization completed, ENE= -.286963E+03 RMS= 0.116597E+02 +minimization completed, ENE= -.28696278E+03 RMS= 0.116597E+02 Final RMSD from reference: 5.541 minimizing coord set # 44 @@ -1443,7 +1451,7 @@ 1-4 VDW = 47.0021 1-4 EEL = 723.0656 RESTRAINT = 0.0000 Current RMSD from reference: 5.935 Current target RMSD: 0.000 -minimization completed, ENE= -.285095E+03 RMS= 0.117395E+02 +minimization completed, ENE= -.28509505E+03 RMS= 0.117395E+02 Final RMSD from reference: 5.935 minimizing coord set # 45 @@ -1473,7 +1481,7 @@ 1-4 VDW = 49.6149 1-4 EEL = 727.2150 RESTRAINT = 0.0000 Current RMSD from reference: 6.137 Current target RMSD: 0.000 -minimization completed, ENE= -.283904E+03 RMS= 0.119264E+02 +minimization completed, ENE= -.28390421E+03 RMS= 0.119264E+02 Final RMSD from reference: 6.137 minimizing coord set # 46 @@ -1503,7 +1511,7 @@ 1-4 VDW = 53.0119 1-4 EEL = 738.3030 RESTRAINT = 0.0000 Current RMSD from reference: 5.745 Current target RMSD: 0.000 -minimization completed, ENE= -.270748E+03 RMS= 0.123993E+02 +minimization completed, ENE= -.27074820E+03 RMS= 0.123993E+02 Final RMSD from reference: 5.745 minimizing coord set # 47 @@ -1533,7 +1541,7 @@ 1-4 VDW = 46.3729 1-4 EEL = 714.9361 RESTRAINT = 0.0000 Current RMSD from reference: 5.582 Current target RMSD: 0.000 -minimization completed, ENE= -.271958E+03 RMS= 0.130413E+02 +minimization completed, ENE= -.27195752E+03 RMS= 0.130413E+02 Final RMSD from reference: 5.582 minimizing coord set # 48 @@ -1563,7 +1571,7 @@ 1-4 VDW = 49.5152 1-4 EEL = 743.1854 RESTRAINT = 0.0000 Current RMSD from reference: 5.916 Current target RMSD: 0.000 -minimization completed, ENE= -.272588E+03 RMS= 0.119998E+02 +minimization completed, ENE= -.27258779E+03 RMS= 0.119998E+02 Final RMSD from reference: 5.916 minimizing coord set # 49 @@ -1593,7 +1601,7 @@ 1-4 VDW = 50.8894 1-4 EEL = 729.3113 RESTRAINT = 0.0000 Current RMSD from reference: 5.955 Current target RMSD: 0.000 -minimization completed, ENE= -.283674E+03 RMS= 0.124555E+02 +minimization completed, ENE= -.28367428E+03 RMS= 0.124555E+02 Final RMSD from reference: 5.955 minimizing coord set # 50 @@ -1623,7 +1631,7 @@ 1-4 VDW = 49.6990 1-4 EEL = 738.5810 RESTRAINT = 0.0000 Current RMSD from reference: 5.447 Current target RMSD: 0.000 -minimization completed, ENE= -.268973E+03 RMS= 0.116855E+02 +minimization completed, ENE= -.26897295E+03 RMS= 0.116855E+02 Final RMSD from reference: 5.447 minimizing coord set # 51 @@ -1653,7 +1661,7 @@ 1-4 VDW = 51.1983 1-4 EEL = 732.4818 RESTRAINT = 0.0000 Current RMSD from reference: 5.211 Current target RMSD: 0.000 -minimization completed, ENE= -.289165E+03 RMS= 0.112549E+02 +minimization completed, ENE= -.28916502E+03 RMS= 0.112549E+02 Final RMSD from reference: 5.211 minimizing coord set # 52 @@ -1683,7 +1691,7 @@ 1-4 VDW = 49.0161 1-4 EEL = 724.2516 RESTRAINT = 0.0000 Current RMSD from reference: 4.992 Current target RMSD: 0.000 -minimization completed, ENE= -.276398E+03 RMS= 0.126412E+02 +minimization completed, ENE= -.27639782E+03 RMS= 0.126412E+02 Final RMSD from reference: 4.992 minimizing coord set # 53 @@ -1713,7 +1721,7 @@ 1-4 VDW = 55.2093 1-4 EEL = 733.1420 RESTRAINT = 0.0000 Current RMSD from reference: 5.039 Current target RMSD: 0.000 -minimization completed, ENE= -.280439E+03 RMS= 0.123311E+02 +minimization completed, ENE= -.28043886E+03 RMS= 0.123311E+02 Final RMSD from reference: 5.039 minimizing coord set # 54 @@ -1743,7 +1751,7 @@ 1-4 VDW = 51.0150 1-4 EEL = 730.4308 RESTRAINT = 0.0000 Current RMSD from reference: 5.175 Current target RMSD: 0.000 -minimization completed, ENE= -.288160E+03 RMS= 0.121307E+02 +minimization completed, ENE= -.28816009E+03 RMS= 0.121307E+02 Final RMSD from reference: 5.175 minimizing coord set # 55 @@ -1773,7 +1781,7 @@ 1-4 VDW = 47.0216 1-4 EEL = 735.4436 RESTRAINT = 0.0000 Current RMSD from reference: 5.100 Current target RMSD: 0.000 -minimization completed, ENE= -.264638E+03 RMS= 0.124455E+02 +minimization completed, ENE= -.26463822E+03 RMS= 0.124455E+02 Final RMSD from reference: 5.100 minimizing coord set # 56 @@ -1803,7 +1811,7 @@ 1-4 VDW = 48.9681 1-4 EEL = 720.7276 RESTRAINT = 0.0000 Current RMSD from reference: 5.475 Current target RMSD: 0.000 -minimization completed, ENE= -.277101E+03 RMS= 0.115408E+02 +minimization completed, ENE= -.27710068E+03 RMS= 0.115408E+02 Final RMSD from reference: 5.475 minimizing coord set # 57 @@ -1833,7 +1841,7 @@ 1-4 VDW = 48.7011 1-4 EEL = 726.1685 RESTRAINT = 0.0000 Current RMSD from reference: 5.855 Current target RMSD: 0.000 -minimization completed, ENE= -.272854E+03 RMS= 0.122191E+02 +minimization completed, ENE= -.27285391E+03 RMS= 0.122191E+02 Final RMSD from reference: 5.855 minimizing coord set # 58 @@ -1863,7 +1871,7 @@ 1-4 VDW = 50.6341 1-4 EEL = 727.9817 RESTRAINT = 0.0000 Current RMSD from reference: 5.899 Current target RMSD: 0.000 -minimization completed, ENE= -.265592E+03 RMS= 0.121646E+02 +minimization completed, ENE= -.26559193E+03 RMS= 0.121646E+02 Final RMSD from reference: 5.899 minimizing coord set # 59 @@ -1893,7 +1901,7 @@ 1-4 VDW = 49.0193 1-4 EEL = 729.9356 RESTRAINT = 0.0000 Current RMSD from reference: 5.818 Current target RMSD: 0.000 -minimization completed, ENE= -.261652E+03 RMS= 0.118273E+02 +minimization completed, ENE= -.26165188E+03 RMS= 0.118273E+02 Final RMSD from reference: 5.818 minimizing coord set # 60 @@ -1923,7 +1931,7 @@ 1-4 VDW = 48.4946 1-4 EEL = 733.4137 RESTRAINT = 0.0000 Current RMSD from reference: 5.503 Current target RMSD: 0.000 -minimization completed, ENE= -.262518E+03 RMS= 0.123626E+02 +minimization completed, ENE= -.26251836E+03 RMS= 0.123626E+02 Final RMSD from reference: 5.503 minimizing coord set # 61 @@ -1953,7 +1961,7 @@ 1-4 VDW = 51.7622 1-4 EEL = 722.7995 RESTRAINT = 0.0000 Current RMSD from reference: 5.294 Current target RMSD: 0.000 -minimization completed, ENE= -.268782E+03 RMS= 0.117276E+02 +minimization completed, ENE= -.26878182E+03 RMS= 0.117276E+02 Final RMSD from reference: 5.294 minimizing coord set # 62 @@ -1983,7 +1991,7 @@ 1-4 VDW = 47.7559 1-4 EEL = 727.2400 RESTRAINT = 0.0000 Current RMSD from reference: 5.084 Current target RMSD: 0.000 -minimization completed, ENE= -.269661E+03 RMS= 0.129516E+02 +minimization completed, ENE= -.26966056E+03 RMS= 0.129516E+02 Final RMSD from reference: 5.084 minimizing coord set # 63 @@ -2013,7 +2021,7 @@ 1-4 VDW = 48.3601 1-4 EEL = 732.6559 RESTRAINT = 0.0000 Current RMSD from reference: 4.522 Current target RMSD: 0.000 -minimization completed, ENE= -.273781E+03 RMS= 0.126966E+02 +minimization completed, ENE= -.27378059E+03 RMS= 0.126966E+02 Final RMSD from reference: 4.522 minimizing coord set # 64 @@ -2043,7 +2051,7 @@ 1-4 VDW = 52.8653 1-4 EEL = 738.6295 RESTRAINT = 0.0000 Current RMSD from reference: 4.898 Current target RMSD: 0.000 -minimization completed, ENE= -.275402E+03 RMS= 0.120387E+02 +minimization completed, ENE= -.27540163E+03 RMS= 0.120387E+02 Final RMSD from reference: 4.898 minimizing coord set # 65 @@ -2073,7 +2081,7 @@ 1-4 VDW = 50.6941 1-4 EEL = 727.8917 RESTRAINT = 0.0000 Current RMSD from reference: 4.362 Current target RMSD: 0.000 -minimization completed, ENE= -.284412E+03 RMS= 0.110006E+02 +minimization completed, ENE= -.28441155E+03 RMS= 0.110006E+02 Final RMSD from reference: 4.362 minimizing coord set # 66 @@ -2103,7 +2111,7 @@ 1-4 VDW = 44.4178 1-4 EEL = 727.8013 RESTRAINT = 0.0000 Current RMSD from reference: 3.332 Current target RMSD: 0.000 -minimization completed, ENE= -.283039E+03 RMS= 0.119756E+02 +minimization completed, ENE= -.28303871E+03 RMS= 0.119756E+02 Final RMSD from reference: 3.332 minimizing coord set # 67 @@ -2133,7 +2141,7 @@ 1-4 VDW = 51.2846 1-4 EEL = 726.7462 RESTRAINT = 0.0000 Current RMSD from reference: 2.643 Current target RMSD: 0.000 -minimization completed, ENE= -.269642E+03 RMS= 0.130097E+02 +minimization completed, ENE= -.26964220E+03 RMS= 0.130097E+02 Final RMSD from reference: 2.643 minimizing coord set # 68 @@ -2163,7 +2171,7 @@ 1-4 VDW = 51.9631 1-4 EEL = 750.8747 RESTRAINT = 0.0000 Current RMSD from reference: 3.622 Current target RMSD: 0.000 -minimization completed, ENE= -.273451E+03 RMS= 0.122870E+02 +minimization completed, ENE= -.27345114E+03 RMS= 0.122870E+02 Final RMSD from reference: 3.622 minimizing coord set # 69 @@ -2193,7 +2201,7 @@ 1-4 VDW = 54.0221 1-4 EEL = 751.0592 RESTRAINT = 0.0000 Current RMSD from reference: 4.093 Current target RMSD: 0.000 -minimization completed, ENE= -.280490E+03 RMS= 0.114787E+02 +minimization completed, ENE= -.28049024E+03 RMS= 0.114787E+02 Final RMSD from reference: 4.093 minimizing coord set # 70 @@ -2223,7 +2231,7 @@ 1-4 VDW = 46.1364 1-4 EEL = 737.2714 RESTRAINT = 0.0000 Current RMSD from reference: 3.540 Current target RMSD: 0.000 -minimization completed, ENE= -.272971E+03 RMS= 0.132154E+02 +minimization completed, ENE= -.27297051E+03 RMS= 0.132154E+02 Final RMSD from reference: 3.540 minimizing coord set # 71 @@ -2253,7 +2261,7 @@ 1-4 VDW = 45.5239 1-4 EEL = 729.0508 RESTRAINT = 0.0000 Current RMSD from reference: 3.723 Current target RMSD: 0.000 -minimization completed, ENE= -.276670E+03 RMS= 0.118341E+02 +minimization completed, ENE= -.27666955E+03 RMS= 0.118341E+02 Final RMSD from reference: 3.723 minimizing coord set # 72 @@ -2283,7 +2291,7 @@ 1-4 VDW = 51.0657 1-4 EEL = 741.7557 RESTRAINT = 0.0000 Current RMSD from reference: 3.250 Current target RMSD: 0.000 -minimization completed, ENE= -.275308E+03 RMS= 0.125007E+02 +minimization completed, ENE= -.27530804E+03 RMS= 0.125007E+02 Final RMSD from reference: 3.250 minimizing coord set # 73 @@ -2313,7 +2321,7 @@ 1-4 VDW = 52.2162 1-4 EEL = 746.3177 RESTRAINT = 0.0000 Current RMSD from reference: 3.999 Current target RMSD: 0.000 -minimization completed, ENE= -.276208E+03 RMS= 0.113836E+02 +minimization completed, ENE= -.27620812E+03 RMS= 0.113836E+02 Final RMSD from reference: 3.999 minimizing coord set # 74 @@ -2343,7 +2351,7 @@ 1-4 VDW = 48.9733 1-4 EEL = 733.9043 RESTRAINT = 0.0000 Current RMSD from reference: 3.790 Current target RMSD: 0.000 -minimization completed, ENE= -.275131E+03 RMS= 0.120561E+02 +minimization completed, ENE= -.27513147E+03 RMS= 0.120561E+02 Final RMSD from reference: 3.790 minimizing coord set # 75 @@ -2373,7 +2381,7 @@ 1-4 VDW = 51.6401 1-4 EEL = 741.4206 RESTRAINT = 0.0000 Current RMSD from reference: 3.428 Current target RMSD: 0.000 -minimization completed, ENE= -.268634E+03 RMS= 0.117820E+02 +minimization completed, ENE= -.26863433E+03 RMS= 0.117820E+02 Final RMSD from reference: 3.428 minimizing coord set # 76 @@ -2403,7 +2411,7 @@ 1-4 VDW = 50.0771 1-4 EEL = 728.7554 RESTRAINT = 0.0000 Current RMSD from reference: 3.453 Current target RMSD: 0.000 -minimization completed, ENE= -.268357E+03 RMS= 0.127726E+02 +minimization completed, ENE= -.26835736E+03 RMS= 0.127726E+02 Final RMSD from reference: 3.453 minimizing coord set # 77 @@ -2433,7 +2441,7 @@ 1-4 VDW = 45.4497 1-4 EEL = 738.5661 RESTRAINT = 0.0000 Current RMSD from reference: 2.914 Current target RMSD: 0.000 -minimization completed, ENE= -.270897E+03 RMS= 0.123687E+02 +minimization completed, ENE= -.27089685E+03 RMS= 0.123687E+02 Final RMSD from reference: 2.914 minimizing coord set # 78 @@ -2463,7 +2471,7 @@ 1-4 VDW = 52.9838 1-4 EEL = 736.0468 RESTRAINT = 0.0000 Current RMSD from reference: 2.272 Current target RMSD: 0.000 -minimization completed, ENE= -.280121E+03 RMS= 0.120284E+02 +minimization completed, ENE= -.28012147E+03 RMS= 0.120284E+02 Final RMSD from reference: 2.272 minimizing coord set # 79 @@ -2493,7 +2501,7 @@ 1-4 VDW = 49.5131 1-4 EEL = 733.1160 RESTRAINT = 0.0000 Current RMSD from reference: 2.494 Current target RMSD: 0.000 -minimization completed, ENE= -.296490E+03 RMS= 0.113945E+02 +minimization completed, ENE= -.29649047E+03 RMS= 0.113945E+02 Final RMSD from reference: 2.494 minimizing coord set # 80 @@ -2523,7 +2531,7 @@ 1-4 VDW = 49.2563 1-4 EEL = 722.5387 RESTRAINT = 0.0000 Current RMSD from reference: 2.807 Current target RMSD: 0.000 -minimization completed, ENE= -.276685E+03 RMS= 0.125738E+02 +minimization completed, ENE= -.27668491E+03 RMS= 0.125738E+02 Final RMSD from reference: 2.807 minimizing coord set # 81 @@ -2553,7 +2561,7 @@ 1-4 VDW = 47.8143 1-4 EEL = 730.1507 RESTRAINT = 0.0000 Current RMSD from reference: 2.176 Current target RMSD: 0.000 -minimization completed, ENE= -.287976E+03 RMS= 0.127392E+02 +minimization completed, ENE= -.28797599E+03 RMS= 0.127392E+02 Final RMSD from reference: 2.176 minimizing coord set # 82 @@ -2583,7 +2591,7 @@ 1-4 VDW = 50.6687 1-4 EEL = 726.6784 RESTRAINT = 0.0000 Current RMSD from reference: 2.276 Current target RMSD: 0.000 -minimization completed, ENE= -.281414E+03 RMS= 0.128055E+02 +minimization completed, ENE= -.28141422E+03 RMS= 0.128055E+02 Final RMSD from reference: 2.276 minimizing coord set # 83 @@ -2613,7 +2621,7 @@ 1-4 VDW = 51.2073 1-4 EEL = 740.2497 RESTRAINT = 0.0000 Current RMSD from reference: 2.439 Current target RMSD: 0.000 -minimization completed, ENE= -.283996E+03 RMS= 0.116753E+02 +minimization completed, ENE= -.28399634E+03 RMS= 0.116753E+02 Final RMSD from reference: 2.439 minimizing coord set # 84 @@ -2643,7 +2651,7 @@ 1-4 VDW = 47.4202 1-4 EEL = 730.4126 RESTRAINT = 0.0000 Current RMSD from reference: 2.202 Current target RMSD: 0.000 -minimization completed, ENE= -.278864E+03 RMS= 0.126831E+02 +minimization completed, ENE= -.27886428E+03 RMS= 0.126831E+02 Final RMSD from reference: 2.202 minimizing coord set # 85 @@ -2673,7 +2681,7 @@ 1-4 VDW = 50.5331 1-4 EEL = 745.4489 RESTRAINT = 0.0000 Current RMSD from reference: 2.688 Current target RMSD: 0.000 -minimization completed, ENE= -.283317E+03 RMS= 0.116289E+02 +minimization completed, ENE= -.28331715E+03 RMS= 0.116289E+02 Final RMSD from reference: 2.688 minimizing coord set # 86 @@ -2703,7 +2711,7 @@ 1-4 VDW = 51.0964 1-4 EEL = 728.3768 RESTRAINT = 0.0000 Current RMSD from reference: 2.575 Current target RMSD: 0.000 -minimization completed, ENE= -.281296E+03 RMS= 0.124336E+02 +minimization completed, ENE= -.28129589E+03 RMS= 0.124336E+02 Final RMSD from reference: 2.575 minimizing coord set # 87 @@ -2733,7 +2741,7 @@ 1-4 VDW = 51.0697 1-4 EEL = 724.6011 RESTRAINT = 0.0000 Current RMSD from reference: 2.406 Current target RMSD: 0.000 -minimization completed, ENE= -.278634E+03 RMS= 0.121349E+02 +minimization completed, ENE= -.27863439E+03 RMS= 0.121349E+02 Final RMSD from reference: 2.406 minimizing coord set # 88 @@ -2763,7 +2771,7 @@ 1-4 VDW = 54.0580 1-4 EEL = 740.1634 RESTRAINT = 0.0000 Current RMSD from reference: 2.154 Current target RMSD: 0.000 -minimization completed, ENE= -.286327E+03 RMS= 0.115450E+02 +minimization completed, ENE= -.28632708E+03 RMS= 0.115450E+02 Final RMSD from reference: 2.154 minimizing coord set # 89 @@ -2793,7 +2801,7 @@ 1-4 VDW = 50.4036 1-4 EEL = 727.9602 RESTRAINT = 0.0000 Current RMSD from reference: 2.609 Current target RMSD: 0.000 -minimization completed, ENE= -.287895E+03 RMS= 0.121927E+02 +minimization completed, ENE= -.28789508E+03 RMS= 0.121927E+02 Final RMSD from reference: 2.609 minimizing coord set # 90 @@ -2823,7 +2831,7 @@ 1-4 VDW = 47.5471 1-4 EEL = 738.9859 RESTRAINT = 0.0000 Current RMSD from reference: 2.447 Current target RMSD: 0.000 -minimization completed, ENE= -.269668E+03 RMS= 0.128211E+02 +minimization completed, ENE= -.26966754E+03 RMS= 0.128211E+02 Final RMSD from reference: 2.447 minimizing coord set # 91 @@ -2853,7 +2861,7 @@ 1-4 VDW = 48.0829 1-4 EEL = 737.5781 RESTRAINT = 0.0000 Current RMSD from reference: 2.297 Current target RMSD: 0.000 -minimization completed, ENE= -.287872E+03 RMS= 0.121352E+02 +minimization completed, ENE= -.28787202E+03 RMS= 0.121352E+02 Final RMSD from reference: 2.297 minimizing coord set # 92 @@ -2883,7 +2891,7 @@ 1-4 VDW = 50.4545 1-4 EEL = 733.2274 RESTRAINT = 0.0000 Current RMSD from reference: 2.584 Current target RMSD: 0.000 -minimization completed, ENE= -.282112E+03 RMS= 0.123180E+02 +minimization completed, ENE= -.28211215E+03 RMS= 0.123180E+02 Final RMSD from reference: 2.584 minimizing coord set # 93 @@ -2913,7 +2921,7 @@ 1-4 VDW = 54.5115 1-4 EEL = 747.5414 RESTRAINT = 0.0000 Current RMSD from reference: 2.284 Current target RMSD: 0.000 -minimization completed, ENE= -.295988E+03 RMS= 0.122966E+02 +minimization completed, ENE= -.29598833E+03 RMS= 0.122966E+02 Final RMSD from reference: 2.284 minimizing coord set # 94 @@ -2943,7 +2951,7 @@ 1-4 VDW = 53.2562 1-4 EEL = 740.8512 RESTRAINT = 0.0000 Current RMSD from reference: 2.414 Current target RMSD: 0.000 -minimization completed, ENE= -.273639E+03 RMS= 0.130025E+02 +minimization completed, ENE= -.27363936E+03 RMS= 0.130025E+02 Final RMSD from reference: 2.414 minimizing coord set # 95 @@ -2973,7 +2981,7 @@ 1-4 VDW = 55.3779 1-4 EEL = 733.7657 RESTRAINT = 0.0000 Current RMSD from reference: 2.190 Current target RMSD: 0.000 -minimization completed, ENE= -.270993E+03 RMS= 0.123438E+02 +minimization completed, ENE= -.27099300E+03 RMS= 0.123438E+02 Final RMSD from reference: 2.190 minimizing coord set # 96 @@ -3003,7 +3011,7 @@ 1-4 VDW = 52.3348 1-4 EEL = 720.5647 RESTRAINT = 0.0000 Current RMSD from reference: 2.485 Current target RMSD: 0.000 -minimization completed, ENE= -.296074E+03 RMS= 0.115683E+02 +minimization completed, ENE= -.29607395E+03 RMS= 0.115683E+02 Final RMSD from reference: 2.485 minimizing coord set # 97 @@ -3033,7 +3041,7 @@ 1-4 VDW = 49.8222 1-4 EEL = 733.1305 RESTRAINT = 0.0000 Current RMSD from reference: 2.291 Current target RMSD: 0.000 -minimization completed, ENE= -.291274E+03 RMS= 0.122990E+02 +minimization completed, ENE= -.29127426E+03 RMS= 0.122990E+02 Final RMSD from reference: 2.291 minimizing coord set # 98 @@ -3063,7 +3071,7 @@ 1-4 VDW = 51.2601 1-4 EEL = 740.4116 RESTRAINT = 0.0000 Current RMSD from reference: 2.395 Current target RMSD: 0.000 -minimization completed, ENE= -.292194E+03 RMS= 0.116931E+02 +minimization completed, ENE= -.29219422E+03 RMS= 0.116931E+02 Final RMSD from reference: 2.395 minimizing coord set # 99 @@ -3093,7 +3101,7 @@ 1-4 VDW = 50.4261 1-4 EEL = 736.4753 RESTRAINT = 0.0000 Current RMSD from reference: 2.374 Current target RMSD: 0.000 -minimization completed, ENE= -.279745E+03 RMS= 0.125255E+02 +minimization completed, ENE= -.27974509E+03 RMS= 0.125255E+02 Final RMSD from reference: 2.374 minimizing coord set # 100 @@ -3123,7 +3131,7 @@ 1-4 VDW = 48.2705 1-4 EEL = 732.2703 RESTRAINT = 0.0000 Current RMSD from reference: 2.576 Current target RMSD: 0.000 -minimization completed, ENE= -.281816E+03 RMS= 0.117956E+02 +minimization completed, ENE= -.28181637E+03 RMS= 0.117956E+02 Final RMSD from reference: 2.576 minimizing coord set # 101 @@ -3153,7 +3161,7 @@ 1-4 VDW = 51.9299 1-4 EEL = 726.6163 RESTRAINT = 0.0000 Current RMSD from reference: 2.539 Current target RMSD: 0.000 -minimization completed, ENE= -.291258E+03 RMS= 0.125516E+02 +minimization completed, ENE= -.29125793E+03 RMS= 0.125516E+02 Final RMSD from reference: 2.539 Trajectory file ended @@ -3161,24 +3169,26 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.00 ( 0.04% of Total) -| Calc gb radii 0.31 (23.11% of Gen B) -| Calc gb diag 0.52 (39.43% of Gen B) -| Calc gb off-diag 0.50 (37.42% of Gen B) -| Other 0.00 ( 0.04% of Gen B) -| Gen Born time 1.33 (100.0% of Nonbo) +| Read coords time 0.00 ( 0.06% of Total) +| Calc gb radii 0.35 (25.78% of Gen B) +| Communicate gb radii 0.00 ( 0.01% of Gen B) +| Calc gb diag 0.61 (44.59% of Gen B) +| Calc gb off-diag 0.41 (29.57% of Gen B) +| Other 0.00 ( 0.05% of Gen B) +| Gen Born time 1.37 (100.0% of Nonbo) | IPS excludes 0.00 ( 0.01% of Nonbo) -| Nonbond force 1.33 (95.66% of Force) -| Bond/Angle/Dihedral 0.05 ( 3.79% of Force) -| Other 0.01 ( 0.55% of Force) -| Force time 1.39 (100.0% of Runmd) -| Runmd Time 1.39 (93.35% of Total) -| Other 0.10 ( 6.61% of Total) -| Total time 1.49 (100.0% of ALL ) +| Nonbond force 1.37 (92.55% of Force) +| Bond/Angle/Dihedral 0.10 ( 6.99% of Force) +| FRC Collect time 0.00 ( 0.01% of Force) +| Other 0.01 ( 0.46% of Force) +| Force time 1.48 (100.0% of Runmd) +| Runmd Time 1.48 (81.00% of Total) +| Other 0.35 (18.94% of Total) +| Total time 1.83 (100.0% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 -| Job began at 13:22:46.361 on 01/18/2006 -| Setup done at 13:22:46.385 on 01/18/2006 -| Run done at 13:22:47.849 on 01/18/2006 -| wallclock() was called 1826 times +| Job began at 10:33:33.198 on 04/29/2008 +| Setup done at 10:33:33.215 on 04/29/2008 +| Run done at 10:33:35.029 on 04/29/2008 +| wallclock() was called 2432 times --------------------------------------------------------------------------- Temporary workarounds: none ********>Bugfix 44 Author: Daniel R. Roe Date: 09/22/2008 Programs: sander.MPI Description: Fixes problem where restarting REMD run resulted in wrong input coordinate file being read on exchange 1. Affected files: multisander.f Fix: Run this patch in the $AMBERHOME directory, with: $ patch -p0 -N -r patch_rejects < amber9.remdrestart.bugfix ------------------------------------------------------------------------------ --- src/sander/multisander.f 2006-04-03 19:35:55.000000000 -0400 +++ src/sander/multisander.f 2008-09-22 13:42:39.000000000 -0400 @@ -99,6 +99,10 @@ character (len=80) origrestrt +! REMD: Save original input coordinate file name in case of restarting a REMD +! run, since the call to mdfil will change it. + character (len=80) originpcrd + integer ierror, masterid, i character ext*3 @@ -277,6 +281,10 @@ origrestrt = restrt + ! save the original input coordinates in case we are restarting a REMD run - + ! this has the coordinates at the correct temperature for exchange 1 + originpcrd = inpcrd + end if i = i + 1 end if @@ -664,6 +672,11 @@ restrt = origrestrt + ! If this run is being restarted, the current input + ! coordinates will need to be read after call to + ! mdfil(). + inpcrd = originpcrd + if (debugremd) write (41+worldrank,*) "called mdfil to change file names" ! mdfil sets facc to W for REM, set it back to append @@ -679,7 +692,13 @@ if (currx > 1) then inpcrd = restrt if (debugremd) write (41+worldrank,*) "copying restrt to inpcrd" - endif + elseif ( currx==1 .and. irest==1 ) then + ! If this is the first exchange and we are restarting the run, + ! restore input coordinate file name since this has the correct + ! temperature. + if (debugremd) write (41+worldrank,*) "REMD restart - restoring original inpcrd" + inpcrd = originpcrd + endif if (debugremd) then ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 45: Author: Scott Brozell Date: 05/05/2008 Programs: elsize Description: The functions exit, calloc, and strcmp may be undeclared because the C header files stdlib.h and string.h are not included. Fix: apply the following patch to amber9/src/etc/elsize.cc ------------------------------------------------------------------------------ *** src/etc/elsize.cc 3 Apr 2006 23:34:28 -0000 9.0 --- src/etc/elsize.cc 5 May 2008 18:10:07 -0000 *************** *** 71,76 **** --- 71,78 ---- #include #include + #include + #include #include #include ------------------------------------------------------------------------------ Temporary workarounds: do not build elsize which is rarely used. ********>bugfix.46: Author: Ross Walker Date: 2/6/2009 Programs: sander Description: Some missing initialization statements can cause allocation failures on some machines when running QMMM. Apply the following patch to $AMBERHOME/src/sander/qmmm_module.f $AMBERHOME/src/sander/qm2_scf.f ------------------------------------------------------------------------------ --- src/sander/qmmm_module.f 2009-02-06 08:51:12.000000000 -0800 +++ src/sander/qmmm_module.f 2009-02-06 08:51:26.000000000 -0800 @@ -1279,6 +1279,10 @@ end if +!Initialize nlink to 0 + qmmm_struct%nlink = 0 + qmmm_struct%nquant_nlink = qmmm_struct%nquant + ! Test to see if QM atom selection is legal. call validate_qm_atoms(iqmatoms,qmmm_struct%nquant,natom) --- src/sander/qm2_scf.f 2009-02-06 08:51:35.000000000 -0800 +++ src/sander/qm2_scf.f 2009-02-06 08:52:19.000000000 -0800 @@ -108,10 +108,10 @@ allow_pseudo_diag = .false. pseudo_converged = .false. eold = zero - density_diff=zero - energy_diff=zero - smallest_energy_diff(1) = 1.0E30 - smallest_energy_diff(2) = 1.0E30 + energy_diff=huge(energy_diff) + density_diff = huge(density_diff) + smallest_energy_diff(1) = huge(smallest_energy_diff(1)) + smallest_energy_diff(2) = huge(smallest_energy_diff(2)) sm_energy_diff_step_number = 0 if (qmmm_nml%verbosity > 2 .and. qmmm_mpi%master) then ------------------------------------------------------------------------------ Temporary workarounds: None